smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@@H]1CCCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccc(F)cc4)sc3c2)C1 ZINC000012324140 526272532 /nfs/dbraw/zinc/27/25/32/526272532.db2.gz YQRLDKDDLIBWHY-CYBMUJFWSA-N -1 2 463.512 3.173 50 0 JGAALM O=C([O-])c1cc(NS(=O)(=O)c2cc(F)ccc2F)ccc1N1CCN(c2ccccn2)CC1 ZINC000033253038 526352882 /nfs/dbraw/zinc/35/28/82/526352882.db2.gz ZLEYMPIQWIZXOC-UHFFFAOYSA-N -1 2 474.489 3.185 50 0 JGAALM O=C1c2cc(S(=O)(=O)[N-]c3ccccn3)ccc2-c2ccc(S(=O)(=O)Nc3ccccn3)cc21 ZINC000004486464 554477731 /nfs/dbraw/zinc/47/77/31/554477731.db2.gz KIYLRGFKEJIUIR-UHFFFAOYSA-N -1 2 492.538 3.290 50 0 JGAALM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2 ZINC000013360133 555385820 /nfs/dbraw/zinc/38/58/20/555385820.db2.gz GBGZSWLNQYJRTG-UHFFFAOYSA-N -1 2 484.486 3.218 50 0 JGAALM O=C([O-])c1cc(S(=O)(=O)Nc2cc(Cl)ccc2N2CCOCC2)c(Br)s1 ZINC000032587670 556447142 /nfs/dbraw/zinc/44/71/42/556447142.db2.gz KXBKZUZFUCDIJN-UHFFFAOYSA-N -1 2 481.777 3.500 50 0 JGAALM CCOC(=O)N1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])CC1 ZINC000032961609 556578052 /nfs/dbraw/zinc/57/80/52/556578052.db2.gz KEWAPZNUSMEHOD-UHFFFAOYSA-N -1 2 473.960 3.179 50 0 JGAALM O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000001116100 194030016 /nfs/dbraw/zinc/03/00/16/194030016.db2.gz BQYYUPAFHCWLTA-IRXDYDNUSA-N -1 2 452.492 3.036 50 0 JGAALM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(Cl)ccc1Cl ZINC000001149768 194050043 /nfs/dbraw/zinc/05/00/43/194050043.db2.gz DJLQCJPVCKJNMS-UHFFFAOYSA-N -1 2 459.336 3.385 50 0 JGAALM COC(=O)c1cc([N-]S(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1 ZINC000003252068 194252186 /nfs/dbraw/zinc/25/21/86/194252186.db2.gz IZXQRYJPLSHAIW-UHFFFAOYSA-N -1 2 458.564 3.198 50 0 JGAALM O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000006156114 554513097 /nfs/dbraw/zinc/51/30/97/554513097.db2.gz ZWZWWTXFTWHBBX-SJORKVTESA-N -1 2 454.508 3.260 50 0 JGAALM O=C([O-])[C@H](Cc1ccccc1)NC(=O)COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1 ZINC000012296493 526944787 /nfs/dbraw/zinc/94/47/87/526944787.db2.gz CDSMKJNHHYGWRI-IBGZPJMESA-N -1 2 459.454 3.357 50 0 biogenic JGAALM CCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc2C(=O)[O-])CC1 ZINC000035397407 569688138 /nfs/dbraw/zinc/68/81/38/569688138.db2.gz OAHGOXOKFDAZOG-UHFFFAOYSA-N -1 2 497.957 3.022 50 0 JGAALM Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(c3nsc4ccccc43)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036357275 569772002 /nfs/dbraw/zinc/77/20/02/569772002.db2.gz OUKALAMJYBDHGM-FQEVSTJZSA-N -1 2 450.520 3.434 50 0 JGAALM O=C([O-])[C@H]1CCCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccc(F)cc4)sc3c2)C1 ZINC000012324141 526322329 /nfs/dbraw/zinc/32/23/29/526322329.db2.gz YQRLDKDDLIBWHY-ZDUSSCGKSA-N -1 2 463.512 3.173 50 0 JGAALM CCOC(=O)N1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cc(Cl)ccc2OC)CC1 ZINC000032961844 556579372 /nfs/dbraw/zinc/57/93/72/556579372.db2.gz UAUGTJXCNVLAHX-UHFFFAOYSA-N -1 2 497.957 3.126 50 0 JGAALM CCOC(=O)[C@@H]1CCCN(c2ncc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc2C(=O)[O-])C1 ZINC000035397297 569687881 /nfs/dbraw/zinc/68/78/81/569687881.db2.gz XKQFJUZYSUPVAJ-CYBMUJFWSA-N -1 2 497.957 3.022 50 0 JGAALM O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000006156116 554513002 /nfs/dbraw/zinc/51/30/02/554513002.db2.gz ZWZWWTXFTWHBBX-IAGOWNOFSA-N -1 2 454.508 3.260 50 0 JGAALM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(Cl)c1Cl ZINC000003358902 194299400 /nfs/dbraw/zinc/29/94/00/194299400.db2.gz WVPYFBQGQQSDQD-UHFFFAOYSA-N -1 2 459.336 3.385 50 0 JGAALM O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000006156115 554513085 /nfs/dbraw/zinc/51/30/85/554513085.db2.gz ZWZWWTXFTWHBBX-IRXDYDNUSA-N -1 2 454.508 3.260 50 0 JGAALM CCn1nc(C)c(CCN(C)c2ncc(NS(=O)(=O)c3cc(F)ccc3F)cc2C(=O)[O-])c1C ZINC000064843543 569638001 /nfs/dbraw/zinc/63/80/01/569638001.db2.gz WDMYJJKLRWJOAW-UHFFFAOYSA-N -1 2 493.536 3.371 50 0 JGAALM COc1ccc(OC)c(S(=O)(=O)Nc2cnc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)c1 ZINC000035397352 569688110 /nfs/dbraw/zinc/68/81/10/569688110.db2.gz NMCFNAVQOQLEGI-UHFFFAOYSA-N -1 2 457.508 3.234 50 0 JGAALM Cc1nonc1CN1CC[NH+]([C@@H](C(=O)[O-])c2cn(Cc3ccccc3)c3cc(C(=O)[O-])ccc23)CC1 ZINC000036353814 569771627 /nfs/dbraw/zinc/77/16/27/569771627.db2.gz AURFAJSYINRHCE-XMMPIXPASA-N -1 2 489.532 3.023 50 0 JGAALM Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(c3nsc4ccccc43)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036357276 569772019 /nfs/dbraw/zinc/77/20/19/569772019.db2.gz OUKALAMJYBDHGM-HXUWFJFHSA-N -1 2 450.520 3.434 50 0 JGAALM COC(=O)c1c(=O)c2ccc(C(=O)[O-])cc2[nH]c1SCC(=O)NCCCc1ccccc1 ZINC000009941774 195029671 /nfs/dbraw/zinc/02/96/71/195029671.db2.gz GWFRNCQDGLKFNL-UHFFFAOYSA-N -1 2 454.504 3.266 50 0 JGAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-] ZINC000002138473 554063308 /nfs/dbraw/zinc/06/33/08/554063308.db2.gz JDDAUKAMVBUOSF-GOSISDBHSA-N -1 2 470.865 3.002 50 0 biogenic JGAALM Cc1ccnc(NS(=O)(=O)c2ccc(Nc3c(C(=O)[O-])c[nH+]c4ccc(C(=O)[O-])cc43)cc2)n1 ZINC000009004800 554859968 /nfs/dbraw/zinc/85/99/68/554859968.db2.gz ANRYNFDPQJXYJF-UHFFFAOYSA-N -1 2 479.474 3.274 50 0 JGAALM Cc1nn(C)c(C)c1CCCN(C)c1ncc(NS(=O)(=O)c2cccs2)cc1C(=O)[O-] ZINC000035397766 569688272 /nfs/dbraw/zinc/68/82/72/569688272.db2.gz BBKUNAHIFLYJQQ-UHFFFAOYSA-N -1 2 463.585 3.061 50 0 JGAALM Cc1nonc1CN1CC[NH+]([C@H](C(=O)[O-])c2cn(Cc3ccccc3)c3cc(C(=O)[O-])ccc23)CC1 ZINC000036353813 569771650 /nfs/dbraw/zinc/77/16/50/569771650.db2.gz AURFAJSYINRHCE-DEOSSOPVSA-N -1 2 489.532 3.023 50 0 JGAALM Cc1nonc1CN1CC[NH+]([C@H](C(=O)[O-])c2cn(Cc3ccccc3)c3ccc(C(=O)[O-])cc23)CC1 ZINC000036365940 569773043 /nfs/dbraw/zinc/77/30/43/569773043.db2.gz LNQCOSZFQWZLFC-DEOSSOPVSA-N -1 2 489.532 3.023 50 0 JGAALM Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(c3nsc4ccccc43)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036367214 569773134 /nfs/dbraw/zinc/77/31/34/569773134.db2.gz CWZGMCCVAFQGFU-HXUWFJFHSA-N -1 2 450.520 3.434 50 0 JGAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000011867574 555844797 /nfs/dbraw/zinc/84/47/97/555844797.db2.gz XBPODIBQTQBLLU-GOSISDBHSA-N -1 2 454.866 3.296 50 0 JGAALM COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2OC)c1 ZINC000035526403 563120236 /nfs/dbraw/zinc/12/02/36/563120236.db2.gz BOYVFSCTICKTQQ-UHFFFAOYSA-N -1 2 492.531 3.004 50 0 JGAALM NC(=O)COc1ccc([C@@H](CC(=O)[O-])c2c(O)ccc3c(=O)c(-c4ccc(O)cc4)coc32)cc1 ZINC000096114868 569734073 /nfs/dbraw/zinc/73/40/73/569734073.db2.gz CKSNMFLZWZXKGH-LJQANCHMSA-N -1 2 475.453 3.342 50 0 biogenic JGAALM COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[N@@H+]3CCO[C@@H](c4ccccc4)C3)c2[O-])CC1 ZINC000101371921 569794595 /nfs/dbraw/zinc/79/45/95/569794595.db2.gz YICWLQJLDBUOOS-AREMUKBSSA-N -1 2 491.588 3.250 50 0 JGAALM COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[N@H+]3CCO[C@@H](c4ccccc4)C3)c2[O-])CC1 ZINC000101371921 569794598 /nfs/dbraw/zinc/79/45/98/569794598.db2.gz YICWLQJLDBUOOS-AREMUKBSSA-N -1 2 491.588 3.250 50 0 JGAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-] ZINC000002138471 554063300 /nfs/dbraw/zinc/06/33/00/554063300.db2.gz JDDAUKAMVBUOSF-SFHVURJKSA-N -1 2 470.865 3.002 50 0 biogenic JGAALM NC(=O)COc1ccc([C@H](CC(=O)[O-])c2c(O)ccc3c(=O)c(-c4ccc(O)cc4)coc32)cc1 ZINC000096114867 569733927 /nfs/dbraw/zinc/73/39/27/569733927.db2.gz CKSNMFLZWZXKGH-IBGZPJMESA-N -1 2 475.453 3.342 50 0 biogenic JGAALM O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000001116098 194029902 /nfs/dbraw/zinc/02/99/02/194029902.db2.gz BQYYUPAFHCWLTA-IAGOWNOFSA-N -1 2 452.492 3.036 50 0 JGAALM CCOC(=O)[C@@H]1CCCN(c2ncc(NS(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])C1 ZINC000035397289 569687968 /nfs/dbraw/zinc/68/79/68/569687968.db2.gz OFWVYQVEVFBFHN-LLVKDONJSA-N -1 2 473.960 3.075 50 0 JGAALM COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[N@@H+]3CCO[C@H](c4ccccc4)C3)c2[O-])CC1 ZINC000101371919 569794827 /nfs/dbraw/zinc/79/48/27/569794827.db2.gz YICWLQJLDBUOOS-SANMLTNESA-N -1 2 491.588 3.250 50 0 JGAALM COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[N@H+]3CCO[C@H](c4ccccc4)C3)c2[O-])CC1 ZINC000101371919 569794829 /nfs/dbraw/zinc/79/48/29/569794829.db2.gz YICWLQJLDBUOOS-SANMLTNESA-N -1 2 491.588 3.250 50 0 JGAALM COc1cccc(N2CC[NH+](Cc3c(O)c(C[N@H+]4CCc5ccccc5C4)coc3=O)CC2)c1 ZINC000252510705 570082743 /nfs/dbraw/zinc/08/27/43/570082743.db2.gz ZORKVNFIHOZFFU-UHFFFAOYSA-N -1 2 461.562 3.235 50 0 JGAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000002159558 554074041 /nfs/dbraw/zinc/07/40/41/554074041.db2.gz XBPODIBQTQBLLU-SFHVURJKSA-N -1 2 454.866 3.296 50 0 biogenic JGAALM O=C([O-])Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(c3nsc4ccccc43)CC2)c2ccc(F)cc21 ZINC000040284813 569823528 /nfs/dbraw/zinc/82/35/28/569823528.db2.gz KBBQVPWYDQMVBF-OAQYLSRUSA-N -1 2 468.510 3.423 50 0 JGAALM O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000006156117 194416085 /nfs/dbraw/zinc/41/60/85/194416085.db2.gz ZWZWWTXFTWHBBX-DLBZAZTESA-N -1 2 454.508 3.260 50 0 JGAALM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1 ZINC000020426554 526945141 /nfs/dbraw/zinc/94/51/41/526945141.db2.gz CDSMKJNHHYGWRI-LJQANCHMSA-N -1 2 459.454 3.357 50 0 JGAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000012551987 556034228 /nfs/dbraw/zinc/03/42/28/556034228.db2.gz FODQIZKVLSTYKL-UHFFFAOYSA-N -1 2 456.498 3.187 50 0 JGAALM O=C([O-])Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(c3nsc4ccccc43)CC2)c2ccc(F)cc21 ZINC000040284811 569823548 /nfs/dbraw/zinc/82/35/48/569823548.db2.gz KBBQVPWYDQMVBF-NRFANRHFSA-N -1 2 468.510 3.423 50 0 JGAALM COC(=O)C[C@H](c1cccnc1)c1oc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263586379 570171727 /nfs/dbraw/zinc/17/17/27/570171727.db2.gz TVOPZKKHTKHODE-HXUWFJFHSA-N -1 2 480.517 3.011 50 0 JGAALM O=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000001116104 194029923 /nfs/dbraw/zinc/02/99/23/194029923.db2.gz BQYYUPAFHCWLTA-SJORKVTESA-N -1 2 452.492 3.036 50 0 JGAALM Cc1cc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3c(C)nn(-c4ccccc4)c3C)cc2)no1 ZINC000020356908 525287923 /nfs/dbraw/zinc/28/79/23/525287923.db2.gz PISHDBGBWQYZCB-UHFFFAOYSA-N -1 2 487.563 3.387 50 0 JGAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)[O-] ZINC000002116991 554053656 /nfs/dbraw/zinc/05/36/56/554053656.db2.gz YRQBQYGXTWDHEN-INIZCTEOSA-N -1 2 450.274 3.468 50 0 biogenic JGAALM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 ZINC000008746700 554649743 /nfs/dbraw/zinc/64/97/43/554649743.db2.gz CHKRLGSKFKRDBL-UHFFFAOYSA-N -1 2 470.459 3.175 50 0 JGAALM COC(=O)C[C@@H](c1cccnc1)c1oc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263586378 570171708 /nfs/dbraw/zinc/17/17/08/570171708.db2.gz TVOPZKKHTKHODE-FQEVSTJZSA-N -1 2 480.517 3.011 50 0 JGAALM CCOC(=O)[C@H]1CCCN(c2ncc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc2C(=O)[O-])C1 ZINC000035397298 569687868 /nfs/dbraw/zinc/68/78/68/569687868.db2.gz XKQFJUZYSUPVAJ-ZDUSSCGKSA-N -1 2 497.957 3.022 50 0 JGAALM O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000001116095 194030034 /nfs/dbraw/zinc/03/00/34/194030034.db2.gz BQYYUPAFHCWLTA-DLBZAZTESA-N -1 2 452.492 3.036 50 0 JGAALM COc1cc(C=CC(=O)[O-])cc(S(=O)(=O)Nc2ccccc2-c2n[nH]c(C3CC3)n2)c1OC ZINC000012788123 195129633 /nfs/dbraw/zinc/12/96/33/195129633.db2.gz RTDKQZGCCCUJLH-JXMROGBWSA-N -1 2 470.507 3.265 50 0 JGAALM CCn1nc(C)c(CCN(C)c2ncc(NS(=O)(=O)c3cccs3)cc2C(=O)[O-])c1C ZINC000035397865 523632101 /nfs/dbraw/zinc/63/21/01/523632101.db2.gz DOBOIRGGRTVIBO-UHFFFAOYSA-N -1 2 463.585 3.154 50 0 JGAALM CCOC(=O)[C@H]1CCCN(c2ncc(NS(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])C1 ZINC000035397290 569687908 /nfs/dbraw/zinc/68/79/08/569687908.db2.gz OFWVYQVEVFBFHN-NSHDSACASA-N -1 2 473.960 3.075 50 0 JGAALM Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(c3nsc4ccccc43)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036367212 569773146 /nfs/dbraw/zinc/77/31/46/569773146.db2.gz CWZGMCCVAFQGFU-FQEVSTJZSA-N -1 2 450.520 3.434 50 0 JGAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)[O-] ZINC000002116994 554053742 /nfs/dbraw/zinc/05/37/42/554053742.db2.gz YRQBQYGXTWDHEN-MRXNPFEDSA-N -1 2 450.274 3.468 50 0 biogenic JGAALM Cc1nn(C)c(C)c1CCCN(C)c1ncc(NS(=O)(=O)c2cc(F)ccc2F)cc1C(=O)[O-] ZINC000035397781 569688313 /nfs/dbraw/zinc/68/83/13/569688313.db2.gz OVAJQRCUQCLIMH-UHFFFAOYSA-N -1 2 493.536 3.278 50 0 JGAALM Cc1nonc1CN1CC[NH+]([C@@H](C(=O)[O-])c2cn(Cc3ccccc3)c3ccc(C(=O)[O-])cc23)CC1 ZINC000036365941 569773023 /nfs/dbraw/zinc/77/30/23/569773023.db2.gz LNQCOSZFQWZLFC-XMMPIXPASA-N -1 2 489.532 3.023 50 0 JGAALM