smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2c(C)c3ccc(O)c(C[N@@H+]4CCCC[C@H]4C)c3oc2=O)cc1OC ZINC000004353845 558439558 /nfs/dbraw/zinc/43/95/58/558439558.db2.gz NKCAKSDLHCAXOG-OAHLLOKOSA-N 1 2 423.509 4.866 50 10 HJCALO COc1ccc(-c2c(C)c3ccc(O)c(C[N@H+]4CCCC[C@H]4C)c3oc2=O)cc1OC ZINC000004353845 558439561 /nfs/dbraw/zinc/43/95/61/558439561.db2.gz NKCAKSDLHCAXOG-OAHLLOKOSA-N 1 2 423.509 4.866 50 10 HJCALO CC[C@H]1CCCC[N@@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc21 ZINC000000639108 568456743 /nfs/dbraw/zinc/45/67/43/568456743.db2.gz RTWFMEFZEAPDJB-INIZCTEOSA-N 1 2 403.482 4.806 50 10 biogenic HJCALO CC[C@H]1CCCC[N@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc21 ZINC000000639108 568456744 /nfs/dbraw/zinc/45/67/44/568456744.db2.gz RTWFMEFZEAPDJB-INIZCTEOSA-N 1 2 403.482 4.806 50 10 biogenic HJCALO COc1ccc(-c2cc3ccc(O)c(C[N@@H+]4CCCC[C@H]4C)c3oc2=O)c(OC)c1 ZINC000004084577 568939909 /nfs/dbraw/zinc/93/99/09/568939909.db2.gz KIKIQBADWIOIQJ-OAHLLOKOSA-N 1 2 409.482 4.557 50 10 biogenic HJCALO COc1ccc(-c2cc3ccc(O)c(C[N@H+]4CCCC[C@H]4C)c3oc2=O)c(OC)c1 ZINC000004084577 568939910 /nfs/dbraw/zinc/93/99/10/568939910.db2.gz KIKIQBADWIOIQJ-OAHLLOKOSA-N 1 2 409.482 4.557 50 10 biogenic HJCALO COc1ccc(-c2cc3ccc(O)c(C[N@@H+]4CCCC[C@@H]4C)c3oc2=O)c(OC)c1 ZINC000004084578 568939996 /nfs/dbraw/zinc/93/99/96/568939996.db2.gz KIKIQBADWIOIQJ-HNNXBMFYSA-N 1 2 409.482 4.557 50 10 biogenic HJCALO COc1ccc(-c2cc3ccc(O)c(C[N@H+]4CCCC[C@@H]4C)c3oc2=O)c(OC)c1 ZINC000004084578 568939998 /nfs/dbraw/zinc/93/99/98/568939998.db2.gz KIKIQBADWIOIQJ-HNNXBMFYSA-N 1 2 409.482 4.557 50 10 biogenic HJCALO CCOc1ccc(-c2nc(C[NH+]3CCN(c4ccc(OC)cc4)CC3)cs2)cc1 ZINC000039561482 571133206 /nfs/dbraw/zinc/13/32/06/571133206.db2.gz OMOZJXGDKXNJDG-UHFFFAOYSA-N 1 2 409.555 4.540 50 10 HJCALO COc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1OC ZINC000004755277 557593591 /nfs/dbraw/zinc/59/35/91/557593591.db2.gz LOYXKFMCNYZVQD-QFIPXVFZSA-N 1 2 401.466 4.863 50 10 HJCALO CCOc1cccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)c1O ZINC000005102111 557635991 /nfs/dbraw/zinc/63/59/91/557635991.db2.gz HJOYWNZTRJUEOI-QFIPXVFZSA-N 1 2 401.466 4.950 50 10 HJCALO CC(C)(C)c1ccc(/C=C2/SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000019866163 558298789 /nfs/dbraw/zinc/29/87/89/558298789.db2.gz JLXKGKRSTOJRHI-OQKWZONESA-N 1 2 419.594 4.772 50 10 HJCALO O=c1cc(-c2cc3ccccc3oc2=O)c2ccc(O)c(C[NH+]3CCCCCC3)c2o1 ZINC000004353804 558439467 /nfs/dbraw/zinc/43/94/67/558439467.db2.gz QJQVTDFEVJGTHQ-UHFFFAOYSA-N 1 2 417.461 4.648 50 10 HJCALO COc1ccc(C(C)=O)cc1C[C@@H](C(=O)c1cc(C)n(-c2ccccc2)c1C)[NH+](C)C ZINC000058160589 558905350 /nfs/dbraw/zinc/90/53/50/558905350.db2.gz DYQCELXZGQDHND-DEOSSOPVSA-N 1 2 418.537 4.661 50 10 HJCALO CCOc1cccc([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)c1O ZINC000005102114 557635950 /nfs/dbraw/zinc/63/59/50/557635950.db2.gz HJOYWNZTRJUEOI-JOCHJYFZSA-N 1 2 401.466 4.950 50 10 HJCALO C[C@H]1CCC[N@H+](Cc2c(O)ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc32)C1 ZINC000004082296 568939156 /nfs/dbraw/zinc/93/91/56/568939156.db2.gz RBLPNGHTIAUSCA-HNNXBMFYSA-N 1 2 417.461 4.504 50 10 biogenic HJCALO C[C@H]1CCC[N@@H+](Cc2c(O)ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc32)C1 ZINC000004082296 568939158 /nfs/dbraw/zinc/93/91/58/568939158.db2.gz RBLPNGHTIAUSCA-HNNXBMFYSA-N 1 2 417.461 4.504 50 10 biogenic HJCALO CCOc1ccc(C2N(Cc3ccccc3O)CC[N@@H+]2Cc2ccccc2O)cc1 ZINC000019328181 569419848 /nfs/dbraw/zinc/41/98/48/569419848.db2.gz ZZEHDIBHVVJLKE-UHFFFAOYSA-N 1 2 404.510 4.513 50 10 HJCALO CCOc1ccc(C2N(Cc3ccccc3O)CC[N@H+]2Cc2ccccc2O)cc1 ZINC000019328181 569419850 /nfs/dbraw/zinc/41/98/50/569419850.db2.gz ZZEHDIBHVVJLKE-UHFFFAOYSA-N 1 2 404.510 4.513 50 10 HJCALO C[C@H]1CCCC[N@@H+]1Cc1c(O)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc21 ZINC000004353801 558439438 /nfs/dbraw/zinc/43/94/38/558439438.db2.gz JJMHKZORMNTMII-HNNXBMFYSA-N 1 2 417.461 4.646 50 10 HJCALO C[C@H]1CCCC[N@H+]1Cc1c(O)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc21 ZINC000004353801 558439439 /nfs/dbraw/zinc/43/94/39/558439439.db2.gz JJMHKZORMNTMII-HNNXBMFYSA-N 1 2 417.461 4.646 50 10 HJCALO CC[C@@H]1CCCC[N@@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc21 ZINC000000639114 568456725 /nfs/dbraw/zinc/45/67/25/568456725.db2.gz RTWFMEFZEAPDJB-MRXNPFEDSA-N 1 2 403.482 4.806 50 10 biogenic HJCALO CC[C@@H]1CCCC[N@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc21 ZINC000000639114 568456727 /nfs/dbraw/zinc/45/67/27/568456727.db2.gz RTWFMEFZEAPDJB-MRXNPFEDSA-N 1 2 403.482 4.806 50 10 biogenic HJCALO C[C@@H]1CCC[N@H+](Cc2c(O)ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc32)C1 ZINC000004082295 568939200 /nfs/dbraw/zinc/93/92/00/568939200.db2.gz RBLPNGHTIAUSCA-OAHLLOKOSA-N 1 2 417.461 4.504 50 10 biogenic HJCALO C[C@@H]1CCC[N@@H+](Cc2c(O)ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc32)C1 ZINC000004082295 568939202 /nfs/dbraw/zinc/93/92/02/568939202.db2.gz RBLPNGHTIAUSCA-OAHLLOKOSA-N 1 2 417.461 4.504 50 10 biogenic HJCALO CN(C)c1ccc(CNC(=O)c2ccccc2SCc2cn3ccccc3[nH+]2)cc1 ZINC000028440679 558701221 /nfs/dbraw/zinc/70/12/21/558701221.db2.gz WRUKSRGCENNMTD-UHFFFAOYSA-N 1 2 416.550 4.623 50 10 HJCALO O=C(c1ccco1)c1coc2ccc(O)c(C[N@@H+]3CCO[C@H](c4ccccc4)C3)c12 ZINC000253408772 569366489 /nfs/dbraw/zinc/36/64/89/569366489.db2.gz LBEYQZHCKWRARA-QFIPXVFZSA-N 1 2 403.434 4.536 50 10 biogenic HJCALO O=C(c1ccco1)c1coc2ccc(O)c(C[N@H+]3CCO[C@H](c4ccccc4)C3)c12 ZINC000253408772 569366491 /nfs/dbraw/zinc/36/64/91/569366491.db2.gz LBEYQZHCKWRARA-QFIPXVFZSA-N 1 2 403.434 4.536 50 10 biogenic HJCALO CCc1cccc(CC)c1NC(=O)c1c(C)oc2ccc(O)c(C[NH+]3CCOCC3)c21 ZINC000019794008 569430089 /nfs/dbraw/zinc/43/00/89/569430089.db2.gz ULPDRRBMLLBVBD-UHFFFAOYSA-N 1 2 422.525 4.656 50 10 HJCALO Brc1ccc(-c2[nH+]c3ccccn3c2Nc2ccc3c(c2)OCCO3)o1 ZINC000004921820 559206857 /nfs/dbraw/zinc/20/68/57/559206857.db2.gz FANOMGQFVILZQM-UHFFFAOYSA-N 1 2 412.243 4.872 50 10 aggregator HJCALO CC[NH+]1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1 ZINC000021673375 568737023 /nfs/dbraw/zinc/73/70/23/568737023.db2.gz NGAPBLRRJSKIRT-OAQYLSRUSA-N 1 2 415.459 4.686 50 10 HJCALO CCOc1cc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)ccc1OC ZINC000002977138 557433472 /nfs/dbraw/zinc/43/34/72/557433472.db2.gz PLRFBBRMHMMKRH-JOCHJYFZSA-N 1 2 401.466 4.944 50 10 HJCALO C[C@@H]1CCCC[N@@H+]1Cc1c(O)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc21 ZINC000004353800 558439426 /nfs/dbraw/zinc/43/94/26/558439426.db2.gz JJMHKZORMNTMII-OAHLLOKOSA-N 1 2 417.461 4.646 50 10 HJCALO C[C@@H]1CCCC[N@H+]1Cc1c(O)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc21 ZINC000004353800 558439427 /nfs/dbraw/zinc/43/94/27/558439427.db2.gz JJMHKZORMNTMII-OAHLLOKOSA-N 1 2 417.461 4.646 50 10 HJCALO C[NH+]1CCN([C@@H](c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000021486950 558439454 /nfs/dbraw/zinc/43/94/54/558439454.db2.gz YOFLBLOFOVCWEK-FQEVSTJZSA-N 1 2 402.325 4.584 50 10 HJCALO COc1cccc([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)c1OC ZINC000001168684 557222494 /nfs/dbraw/zinc/22/24/94/557222494.db2.gz DZMFHJPABQQSBW-QFIPXVFZSA-N 1 2 401.466 4.863 50 10 HJCALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3c4ccccc4cc4ccccc43)S2)CC1 ZINC000019799251 569167914 /nfs/dbraw/zinc/16/79/14/569167914.db2.gz IBXURTGTVRRWEA-JWGURIENSA-N 1 2 401.535 4.601 50 10 HJCALO COc1ccc(-c2c(C)c3ccc(O)c(C[N@@H+]4CCC[C@@H](C)C4)c3oc2=O)cc1OC ZINC000004353852 558439523 /nfs/dbraw/zinc/43/95/23/558439523.db2.gz IHWFOAYDZVFPCD-OAHLLOKOSA-N 1 2 423.509 4.723 50 10 HJCALO COc1ccc(-c2c(C)c3ccc(O)c(C[N@H+]4CCC[C@@H](C)C4)c3oc2=O)cc1OC ZINC000004353852 558439525 /nfs/dbraw/zinc/43/95/25/558439525.db2.gz IHWFOAYDZVFPCD-OAHLLOKOSA-N 1 2 423.509 4.723 50 10 HJCALO COc1ccc(OC)c(-c2c(C)c3ccc(O)c(C[NH+]4CCCCCC4)c3oc2=O)c1 ZINC000004088929 568941414 /nfs/dbraw/zinc/94/14/14/568941414.db2.gz QTDOGLUBOOLBGV-UHFFFAOYSA-N 1 2 423.509 4.867 50 10 biogenic HJCALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)cc12 ZINC000003648794 132267698 /nfs/dbraw/zinc/26/76/98/132267698.db2.gz VIYRHUIZDLNAJB-UXBLZVDNSA-N 1 2 415.493 4.914 50 10 biogenic HJCALO COc1ccc([NH+]2CCC(NC(=O)c3ccc(-n4c(C)ccc4C)cc3)CC2)cc1 ZINC000095959469 568669909 /nfs/dbraw/zinc/66/99/09/568669909.db2.gz UANQUYUCOKARTP-UHFFFAOYSA-N 1 2 403.526 4.502 50 10 HJCALO CCCC[N@H+](C)Cc1c(O)ccc2c(C)c(-c3ccc(OC)cc3OC)c(=O)oc21 ZINC000006623709 569075281 /nfs/dbraw/zinc/07/52/81/569075281.db2.gz IPLPSVXDDFDWOE-UHFFFAOYSA-N 1 2 411.498 4.723 50 10 biogenic HJCALO CCCC[N@@H+](C)Cc1c(O)ccc2c(C)c(-c3ccc(OC)cc3OC)c(=O)oc21 ZINC000006623709 569075282 /nfs/dbraw/zinc/07/52/82/569075282.db2.gz IPLPSVXDDFDWOE-UHFFFAOYSA-N 1 2 411.498 4.723 50 10 biogenic HJCALO CC[NH+]1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1 ZINC000021673371 568737030 /nfs/dbraw/zinc/73/70/30/568737030.db2.gz NGAPBLRRJSKIRT-NRFANRHFSA-N 1 2 415.459 4.686 50 10 HJCALO COc1ccc(-c2cc3ccc(O)c(C[N@@H+]4CCCC[C@@H]4C)c3oc2=O)cc1OC ZINC000004353843 558439506 /nfs/dbraw/zinc/43/95/06/558439506.db2.gz DSLSBQSPPJSXKS-HNNXBMFYSA-N 1 2 409.482 4.557 50 10 HJCALO COc1ccc(-c2cc3ccc(O)c(C[N@H+]4CCCC[C@@H]4C)c3oc2=O)cc1OC ZINC000004353843 558439508 /nfs/dbraw/zinc/43/95/08/558439508.db2.gz DSLSBQSPPJSXKS-HNNXBMFYSA-N 1 2 409.482 4.557 50 10 HJCALO COc1ccc(-c2cc3ccc(O)c(C[N@@H+]4CCCC[C@H]4C)c3oc2=O)cc1OC ZINC000004353841 558439547 /nfs/dbraw/zinc/43/95/47/558439547.db2.gz DSLSBQSPPJSXKS-OAHLLOKOSA-N 1 2 409.482 4.557 50 10 HJCALO COc1ccc(-c2cc3ccc(O)c(C[N@H+]4CCCC[C@H]4C)c3oc2=O)cc1OC ZINC000004353841 558439550 /nfs/dbraw/zinc/43/95/50/558439550.db2.gz DSLSBQSPPJSXKS-OAHLLOKOSA-N 1 2 409.482 4.557 50 10 HJCALO C[C@H](NC1(C[NH2+][C@@H](C)c2cccc(C(F)(F)F)c2O)CCOCC1)c1ccccc1 ZINC000242389689 568732787 /nfs/dbraw/zinc/73/27/87/568732787.db2.gz ZZPBDEILIIAQND-IRXDYDNUSA-N 1 2 422.491 4.962 50 10 HJCALO O=C(c1ccco1)c1coc2ccc(O)c(C[N@@H+]3CCO[C@@H](c4ccccc4)C3)c12 ZINC000253408771 569366384 /nfs/dbraw/zinc/36/63/84/569366384.db2.gz LBEYQZHCKWRARA-JOCHJYFZSA-N 1 2 403.434 4.536 50 10 biogenic HJCALO O=C(c1ccco1)c1coc2ccc(O)c(C[N@H+]3CCO[C@@H](c4ccccc4)C3)c12 ZINC000253408771 569366386 /nfs/dbraw/zinc/36/63/86/569366386.db2.gz LBEYQZHCKWRARA-JOCHJYFZSA-N 1 2 403.434 4.536 50 10 biogenic HJCALO COc1ccc(-c2c(C)c3ccc(O)c(C[NH+]4CCC(C)CC4)c3oc2=O)cc1OC ZINC000004353856 558439460 /nfs/dbraw/zinc/43/94/60/558439460.db2.gz DIADNEOKMMZYED-UHFFFAOYSA-N 1 2 423.509 4.723 50 10 HJCALO COC(=O)c1ccccc1Nc1c(-c2ccc(O)c(O)c2)[nH+]c2ccc(Cl)cn21 ZINC000035606462 558794133 /nfs/dbraw/zinc/79/41/33/558794133.db2.gz GOSNMELCWRRPLB-UHFFFAOYSA-N 1 2 409.829 4.596 50 10 HJCALO C[C@@H](NC1(C[NH2+][C@@H](C)c2cccc(C(F)(F)F)c2O)CCOCC1)c1ccccc1 ZINC000242389690 568732783 /nfs/dbraw/zinc/73/27/83/568732783.db2.gz ZZPBDEILIIAQND-SJORKVTESA-N 1 2 422.491 4.962 50 10 HJCALO COc1ccc(-c2cc3ccc(O)c(C[NH+]4CCCCCC4)c3oc2=O)c(OC)c1 ZINC000004088944 568941496 /nfs/dbraw/zinc/94/14/96/568941496.db2.gz VOBOQLHWHJWFCX-UHFFFAOYSA-N 1 2 409.482 4.559 50 10 biogenic HJCALO CC[NH+](CC)Cc1c([O-])c(C[NH+](CC)CC)c2oc(-c3ccccc3)cc(=O)c2c1O ZINC000001156039 568774976 /nfs/dbraw/zinc/77/49/76/568774976.db2.gz UHPLPJITZWJBQY-UHFFFAOYSA-N 1 2 424.541 4.555 50 10 biogenic HJCALO COc1ccc(-c2c(C)c3ccc(O)c(C[NH+]4CCCCCC4)c3oc2=O)cc1OC ZINC000004353908 558439422 /nfs/dbraw/zinc/43/94/22/558439422.db2.gz YRJDRQQMQXYMGW-UHFFFAOYSA-N 1 2 423.509 4.867 50 10 HJCALO Cc1oc2ccc(O)c(C[NH+]3CCOCC3)c2c1C(=O)Nc1ccc(C(C)C)cc1 ZINC000019794000 569430076 /nfs/dbraw/zinc/43/00/76/569430076.db2.gz YNLLCPVRPKTHGT-UHFFFAOYSA-N 1 2 408.498 4.655 50 10 HJCALO COc1ccc(OC)c(-c2cc3ccc(O)c(C[N@@H+]4CCCC[C@@H]4C)c3oc2=O)c1 ZINC000004088857 568941521 /nfs/dbraw/zinc/94/15/21/568941521.db2.gz IGQBPBAPWVLAJU-HNNXBMFYSA-N 1 2 409.482 4.557 50 10 biogenic HJCALO COc1ccc(OC)c(-c2cc3ccc(O)c(C[N@H+]4CCCC[C@@H]4C)c3oc2=O)c1 ZINC000004088857 568941524 /nfs/dbraw/zinc/94/15/24/568941524.db2.gz IGQBPBAPWVLAJU-HNNXBMFYSA-N 1 2 409.482 4.557 50 10 biogenic HJCALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccc3c(c2)OCO3)cc(Cl)c2cccnc12 ZINC000002868467 557413560 /nfs/dbraw/zinc/41/35/60/557413560.db2.gz AWFIIRZAMKULBC-HXUWFJFHSA-N 1 2 405.841 4.919 50 10 HJCALO COc1ccc(-c2c(C)c3ccc(O)c(C[N@@H+]4CCC[C@H](C)C4)c3oc2=O)cc1OC ZINC000004353851 558439419 /nfs/dbraw/zinc/43/94/19/558439419.db2.gz IHWFOAYDZVFPCD-HNNXBMFYSA-N 1 2 423.509 4.723 50 10 HJCALO COc1ccc(-c2c(C)c3ccc(O)c(C[N@H+]4CCC[C@H](C)C4)c3oc2=O)cc1OC ZINC000004353851 558439420 /nfs/dbraw/zinc/43/94/20/558439420.db2.gz IHWFOAYDZVFPCD-HNNXBMFYSA-N 1 2 423.509 4.723 50 10 HJCALO COc1ccc(-c2cc3ccc(O)c(C[NH+]4CCCCCC4)c3oc2=O)cc1OC ZINC000004353907 558439515 /nfs/dbraw/zinc/43/95/15/558439515.db2.gz HCEQQRLTANCZFN-UHFFFAOYSA-N 1 2 409.482 4.559 50 10 HJCALO C[C@@H]([NH2+]CC1(N[C@@H](C)c2ccccc2)CCOCC1)c1cccc(C(F)(F)F)c1O ZINC000242389687 568732773 /nfs/dbraw/zinc/73/27/73/568732773.db2.gz ZZPBDEILIIAQND-DLBZAZTESA-N 1 2 422.491 4.962 50 10 HJCALO COc1ccc(OC)c(-c2cc3ccc(O)c(C[NH+]4CCCCCC4)c3oc2=O)c1 ZINC000004084920 568939913 /nfs/dbraw/zinc/93/99/13/568939913.db2.gz FEPRPQHSZZLPDP-UHFFFAOYSA-N 1 2 409.482 4.559 50 10 biogenic HJCALO COc1ccc(-c2c(C)c3ccc(O)c(C[N@@H+]4CCCC[C@@H]4C)c3oc2=O)cc1OC ZINC000004353844 558439496 /nfs/dbraw/zinc/43/94/96/558439496.db2.gz NKCAKSDLHCAXOG-HNNXBMFYSA-N 1 2 423.509 4.866 50 10 HJCALO COc1ccc(-c2c(C)c3ccc(O)c(C[N@H+]4CCCC[C@@H]4C)c3oc2=O)cc1OC ZINC000004353844 558439497 /nfs/dbraw/zinc/43/94/97/558439497.db2.gz NKCAKSDLHCAXOG-HNNXBMFYSA-N 1 2 423.509 4.866 50 10 HJCALO CCCC[N@H+](C)Cc1c(O)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc21 ZINC000002132035 569287262 /nfs/dbraw/zinc/28/72/62/569287262.db2.gz FPWUWMIGSYIKSV-UHFFFAOYSA-N 1 2 405.450 4.504 50 10 biogenic HJCALO CCCC[N@@H+](C)Cc1c(O)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc21 ZINC000002132035 569287263 /nfs/dbraw/zinc/28/72/63/569287263.db2.gz FPWUWMIGSYIKSV-UHFFFAOYSA-N 1 2 405.450 4.504 50 10 biogenic HJCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccc3c(c2)OCO3)cc(Cl)c2cccnc12 ZINC000002868466 557413581 /nfs/dbraw/zinc/41/35/81/557413581.db2.gz AWFIIRZAMKULBC-FQEVSTJZSA-N 1 2 405.841 4.919 50 10 HJCALO COc1ccc(OC)c(-c2cc3ccc(O)c(C[N@@H+]4CCCC[C@H]4C)c3oc2=O)c1 ZINC000004088849 568941444 /nfs/dbraw/zinc/94/14/44/568941444.db2.gz IGQBPBAPWVLAJU-OAHLLOKOSA-N 1 2 409.482 4.557 50 10 biogenic HJCALO COc1ccc(OC)c(-c2cc3ccc(O)c(C[N@H+]4CCCC[C@H]4C)c3oc2=O)c1 ZINC000004088849 568941445 /nfs/dbraw/zinc/94/14/45/568941445.db2.gz IGQBPBAPWVLAJU-OAHLLOKOSA-N 1 2 409.482 4.557 50 10 biogenic HJCALO CCC[NH+](CCC)Cc1c(O)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc21 ZINC000002138616 569287575 /nfs/dbraw/zinc/28/75/75/569287575.db2.gz XNOLVQXXOVSVEW-UHFFFAOYSA-N 1 2 419.477 4.894 50 10 biogenic HJCALO CC1CC[NH+](Cc2c(O)ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc32)CC1 ZINC000004084043 568939507 /nfs/dbraw/zinc/93/95/07/568939507.db2.gz QWWWGBXHGILUTC-UHFFFAOYSA-N 1 2 417.461 4.504 50 10 biogenic HJCALO Cc1oc2ccc(O)c(C[NH+]3CCN(C)CC3)c2c1C(=O)Nc1ccc(C(C)C)cc1 ZINC000019794015 569430035 /nfs/dbraw/zinc/43/00/35/569430035.db2.gz VUDMBYBVTRDPRT-UHFFFAOYSA-N 1 2 421.541 4.570 50 10 HJCALO COc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1OC ZINC000004755276 557593558 /nfs/dbraw/zinc/59/35/58/557593558.db2.gz LOYXKFMCNYZVQD-JOCHJYFZSA-N 1 2 401.466 4.863 50 10 HJCALO COc1ccc(C(C)=O)cc1C[C@H](C(=O)c1cc(C)n(-c2ccccc2)c1C)[NH+](C)C ZINC000058160587 558905127 /nfs/dbraw/zinc/90/51/27/558905127.db2.gz DYQCELXZGQDHND-XMMPIXPASA-N 1 2 418.537 4.661 50 10 HJCALO C[C@@H](NC1(C[NH2+][C@H](C)c2cccc(C(F)(F)F)c2O)CCOCC1)c1ccccc1 ZINC000242389688 568732797 /nfs/dbraw/zinc/73/27/97/568732797.db2.gz ZZPBDEILIIAQND-IAGOWNOFSA-N 1 2 422.491 4.962 50 10 HJCALO COc1ccc(-c2c(C)c3ccc(O)c(C[NH+]4CCCCCC4)c3oc2=O)c(OC)c1 ZINC000006623717 569075292 /nfs/dbraw/zinc/07/52/92/569075292.db2.gz VHJGQAUOUXENJC-UHFFFAOYSA-N 1 2 423.509 4.867 50 10 biogenic HJCALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)/C=C/c3cccc(Cl)c3)cc12 ZINC000003649747 132267673 /nfs/dbraw/zinc/26/76/73/132267673.db2.gz BHXVMXKPJADRMC-VMPITWQZSA-N 1 2 407.901 4.685 50 10 HJCALO COc1cc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc(OC)c1OC ZINC000036245370 522951806 /nfs/dbraw/zinc/95/18/06/522951806.db2.gz QLNJTUGXNOHXNJ-NRFANRHFSA-N 1 2 417.465 4.563 50 10 HJCALO CCOc1cc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)ccc1OC ZINC000000669344 557047939 /nfs/dbraw/zinc/04/79/39/557047939.db2.gz PLRFBBRMHMMKRH-QFIPXVFZSA-N 1 2 401.466 4.944 50 10 HJCALO Oc1ccc(-c2nc3ccccc3s2)cc1C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000299783096 568875256 /nfs/dbraw/zinc/87/52/56/568875256.db2.gz GRLMXHCNXHAAMQ-UHFFFAOYSA-N 1 2 415.562 4.987 50 10 HJCALO Oc1ccc(-c2nc3ccccc3s2)cc1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000299783096 568875257 /nfs/dbraw/zinc/87/52/57/568875257.db2.gz GRLMXHCNXHAAMQ-UHFFFAOYSA-N 1 2 415.562 4.987 50 10 HJCALO COc1cc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc(OC)c1OC ZINC000036245372 522911686 /nfs/dbraw/zinc/91/16/86/522911686.db2.gz QLNJTUGXNOHXNJ-OAQYLSRUSA-N 1 2 417.465 4.563 50 10 HJCALO COc1cccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)c1OC ZINC000001168685 557222423 /nfs/dbraw/zinc/22/24/23/557222423.db2.gz DZMFHJPABQQSBW-JOCHJYFZSA-N 1 2 401.466 4.863 50 10 HJCALO COc1ccc(-c2cc(=O)oc3c2ccc(O)c3C[NH2+]CCc2ccc(F)cc2)cc1 ZINC000020621610 558394023 /nfs/dbraw/zinc/39/40/23/558394023.db2.gz AZFTTWHVDFVAOK-UHFFFAOYSA-N 1 2 419.452 4.646 50 10 HJCALO C[NH+]1CCN([C@H](c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000021486951 558439447 /nfs/dbraw/zinc/43/94/47/558439447.db2.gz YOFLBLOFOVCWEK-HXUWFJFHSA-N 1 2 402.325 4.584 50 10 HJCALO Oc1ccc(-c2[nH+]c3ccc(Cl)cn3c2Nc2ccc3c(c2)OCCO3)cc1O ZINC000035606464 558794089 /nfs/dbraw/zinc/79/40/89/558794089.db2.gz HENOKCVBWFSVIT-UHFFFAOYSA-N 1 2 409.829 4.581 50 10 HJCALO