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(Nc1cccc(C[NH2+]Cc2c(F)ccc(O)c2F)c1)c1ccccc1 ZINC000509893944 1093692158 /nfs/dbraw/zinc/69/21/58/1093692158.db2.gz MVJWRWXMDKCQPX-UHFFFAOYSA-N -1 2 368.383 4.213 20 0 FIADLM O=c1cc(C[N@H+](CCC(F)(F)F)Cc2ccccc2)nc(C2CC2)[nH]1 ZINC000459424417 1100156344 /nfs/dbraw/zinc/15/63/44/1100156344.db2.gz QRPTWZXTAQMERR-UHFFFAOYSA-N -1 2 351.372 4.014 20 0 FIADLM CC[N@H+](Cc1cccs1)Cc1nc(=O)c2c(-c3ccco3)csc2[nH]1 ZINC000139277613 1124481109 /nfs/dbraw/zinc/48/11/09/1124481109.db2.gz YKVPSSRZSLUTKI-UHFFFAOYSA-N -1 2 371.487 4.328 20 0 FIADLM Cc1ccc(Cl)c(S(=O)(=O)Nc2c(C)cccc2C(=O)[O-])c1Cl ZINC000515692299 1098836056 /nfs/dbraw/zinc/83/60/56/1098836056.db2.gz SBYZINQYSGEBRR-UHFFFAOYSA-N -1 2 374.245 4.109 20 0 FIADLM CC(C)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)c(C(C)C)c1 ZINC000032600907 1121112198 /nfs/dbraw/zinc/11/21/98/1121112198.db2.gz LOGHGTSLBCUNCT-UHFFFAOYSA-N -1 2 367.492 4.494 20 0 FIADLM Cc1ccc(-c2n[nH]c(NC(=O)c3coc(C4CCCCC4)n3)n2)cc1 ZINC000515154840 1089831402 /nfs/dbraw/zinc/83/14/02/1089831402.db2.gz ZOPMHASFYXMDJH-UHFFFAOYSA-N -1 2 351.410 4.068 20 0 FIADLM Cc1cn2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2[nH+]1 ZINC000479247366 1111973405 /nfs/dbraw/zinc/97/34/05/1111973405.db2.gz CIPZPGROKAWPGZ-UHFFFAOYSA-N -1 2 363.442 4.111 20 0 FIADLM CC[C@@H](C)[NH2+][C@H](CNC(=O)c1c(O)cc(Cl)cc1Cl)c1ccco1 ZINC000436712540 1099244885 /nfs/dbraw/zinc/24/48/85/1099244885.db2.gz GJPUCVKNZUXBLC-ZWNOBZJWSA-N -1 2 371.264 4.151 20 0 FIADLM O=C(Nc1cc(Cl)cc(Cl)c1O)c1cc(F)c([O-])c(Cl)c1 ZINC000436998196 1099502221 /nfs/dbraw/zinc/50/22/21/1099502221.db2.gz YDFZOXAMUCGKNQ-UHFFFAOYSA-N -1 2 350.560 4.449 20 0 FIADLM C[N@H+](CCCc1cc(-c2ccccc2)no1)Cc1c(F)ccc(O)c1F ZINC000507894962 1105259767 /nfs/dbraw/zinc/25/97/67/1105259767.db2.gz QZUVGYDLQWZSGW-UHFFFAOYSA-N -1 2 358.388 4.390 20 0 FIADLM Cc1occ(C(F)(F)F)c1C(=O)Nc1nc(-c2cccc(Cl)c2)n[nH]1 ZINC001125426402 1081731957 /nfs/dbraw/zinc/73/19/57/1081731957.db2.gz OKXJLZUUSBKJTH-UHFFFAOYSA-N -1 2 370.718 4.298 20 0 FIADLM Cc1cc(C)c(C(=O)[O-])cc1NS(=O)(=O)c1ccc(C(C)(C)C)s1 ZINC000548536398 1084075352 /nfs/dbraw/zinc/07/53/52/1084075352.db2.gz RHTVBZDLOZCBKQ-UHFFFAOYSA-N -1 2 367.492 4.161 20 0 FIADLM Cc1ccsc1C[N@@H+](C)Cc1nc(=O)c2c(-c3ccco3)csc2[nH]1 ZINC000007674444 1086900324 /nfs/dbraw/zinc/90/03/24/1086900324.db2.gz YHDKGCWYWMLTOE-UHFFFAOYSA-N -1 2 371.487 4.247 20 0 FIADLM CC(C)c1cccc(C(=O)[O-])c1NS(=O)(=O)c1cccc(Cl)c1F ZINC000511278878 1087546492 /nfs/dbraw/zinc/54/64/92/1087546492.db2.gz GDZOMYQEFPXEBM-UHFFFAOYSA-N -1 2 371.817 4.102 20 0 FIADLM O=c1nc(C[N@H+]2CCC[C@H](CCF)C2)[nH]c2scc(-c3ccco3)c21 ZINC000661691954 1085738376 /nfs/dbraw/zinc/73/83/76/1085738376.db2.gz JNRJGYFVSOTYBJ-GFCCVEGCSA-N -1 2 361.442 4.229 20 0 FIADLM C[N@@H+]1Cc2ccccc2[C@@H]1CNC(=O)c1cc(Oc2ccccc2)ccc1O ZINC001648952444 1094321358 /nfs/dbraw/zinc/32/13/58/1094321358.db2.gz WQURACVUWARVJA-NRFANRHFSA-N -1 2 374.440 4.101 20 0 FIADLM CC(C)c1nc(/C=C/c2cc(Cl)c(O)cc2Cl)ncc1C(=O)[O-] ZINC000436768734 1099310542 /nfs/dbraw/zinc/31/05/42/1099310542.db2.gz FXAXATNGKHJUJI-ONEGZZNKSA-N -1 2 353.205 4.481 20 0 FIADLM CCc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1c(Cl)cccc1Cl ZINC000547934509 1081118720 /nfs/dbraw/zinc/11/87/20/1081118720.db2.gz PZDGCADDSAIDKO-UHFFFAOYSA-N -1 2 374.245 4.055 20 0 FIADLM CCc1onc(-c2ccccc2)c1C(=O)Nc1nc(-c2ccc(C)cc2)n[nH]1 ZINC000475897392 1102693882 /nfs/dbraw/zinc/69/38/82/1102693882.db2.gz FQTQOEQBCKCQLL-UHFFFAOYSA-N -1 2 373.416 4.250 20 0 FIADLM CCCCN(C(=O)c1c[nH]c2c(cnn2C)c1=O)[C@H](CC)c1ccccc1 ZINC000512108586 1086775281 /nfs/dbraw/zinc/77/52/81/1086775281.db2.gz WUWIJPMMSQUAGI-GOSISDBHSA-N -1 2 366.465 4.068 20 0 FIADLM Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)c(C[NH+](C)C)c1 ZINC000114054124 1093529938 /nfs/dbraw/zinc/52/99/38/1093529938.db2.gz IXENNAUDACOXCT-UHFFFAOYSA-N -1 2 373.305 4.164 20 0 FIADLM Oc1cccc(C[NH2+]Cc2cccc(OC3CC3)c2F)c1Br ZINC000657621209 1085702822 /nfs/dbraw/zinc/70/28/22/1085702822.db2.gz JJLWZJJQAVICCQ-UHFFFAOYSA-N -1 2 366.230 4.125 20 0 FIADLM O=C([O-])C12CCC(C(=O)Nc3cc(Cl)c(O)c(Cl)c3)(CC1)CC2 ZINC000911156515 1113950504 /nfs/dbraw/zinc/95/05/04/1113950504.db2.gz XREPMSUSXBBHCI-UHFFFAOYSA-N -1 2 358.221 4.063 20 0 FIADLM CSC1CC[NH+](Cc2nc(=O)c3cc(-c4ccccc4)sc3[nH]2)CC1 ZINC000602923559 568017817 /nfs/dbraw/zinc/01/78/17/568017817.db2.gz RFHWJSALBWYLHL-UHFFFAOYSA-N -1 2 371.531 4.391 20 0 FIADLM CC[C@H](C)[NH2+][C@H](CNC(=O)c1c(O)cc(Cl)cc1Cl)c1ccco1 ZINC000436712536 1099245446 /nfs/dbraw/zinc/24/54/46/1099245446.db2.gz GJPUCVKNZUXBLC-GXFFZTMASA-N -1 2 371.264 4.151 20 0 FIADLM Cc1ccc(Cl)c(S(=O)(=O)Nc2ccc(C(=O)[O-])c(C)c2)c1Cl ZINC000476731396 1102746978 /nfs/dbraw/zinc/74/69/78/1102746978.db2.gz GHERQZMVIPTQPF-UHFFFAOYSA-N -1 2 374.245 4.109 20 0 FIADLM Cc1ccc(Cl)c(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2C)c1Cl ZINC000515695641 1098857625 /nfs/dbraw/zinc/85/76/25/1098857625.db2.gz WEHPGZSMXFVRHX-UHFFFAOYSA-N -1 2 374.245 4.109 20 0 FIADLM CCCCN(C(=O)c1c[nH]c2c(cnn2C)c1=O)[C@@H](CC)c1ccccc1 ZINC000512108588 1086775603 /nfs/dbraw/zinc/77/56/03/1086775603.db2.gz WUWIJPMMSQUAGI-SFHVURJKSA-N -1 2 366.465 4.068 20 0 FIADLM CCc1cc(=O)[nH]c(C[N@H+]([C@H](C)c2cccc(C(F)(F)F)c2)C2CC2)n1 ZINC001167276399 1080940624 /nfs/dbraw/zinc/94/06/24/1080940624.db2.gz LOAYACOZZYXTCT-GFCCVEGCSA-N -1 2 365.399 4.489 20 0 FIADLM Cc1ccc([C@@H](Cn2cc[nH+]c2)NC(=O)c2cc(O)ccc2Cl)c(C)c1 ZINC000486636831 1113608661 /nfs/dbraw/zinc/60/86/61/1113608661.db2.gz ALZSCFTYXKSTMO-LJQANCHMSA-N -1 2 369.852 4.030 20 0 FIADLM Cc1ccc([C@H](Cn2cc[nH+]c2)NC(=O)c2cc(O)ccc2Cl)c(C)c1 ZINC000486636830 1113608829 /nfs/dbraw/zinc/60/88/29/1113608829.db2.gz ALZSCFTYXKSTMO-IBGZPJMESA-N -1 2 369.852 4.030 20 0 FIADLM Cc1ccc(Cl)c(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2C)c1Cl ZINC000548538532 1084081635 /nfs/dbraw/zinc/08/16/35/1084081635.db2.gz LUOSUGMVLYFLBS-UHFFFAOYSA-N -1 2 374.245 4.109 20 0 FIADLM CC[C@@H](C)[NH2+][C@@H](CNC(=O)c1c(O)cc(Cl)cc1Cl)c1ccco1 ZINC000436712538 1099245625 /nfs/dbraw/zinc/24/56/25/1099245625.db2.gz GJPUCVKNZUXBLC-MFKMUULPSA-N -1 2 371.264 4.151 20 0 FIADLM O=S(=O)(Nc1ccc2[nH+]ccn2c1)c1ccc(C2CCCCC2)cc1 ZINC000606752124 1115967620 /nfs/dbraw/zinc/96/76/20/1115967620.db2.gz JQGQLEDGHYXVQO-UHFFFAOYSA-N -1 2 355.463 4.183 20 0 FIADLM O=c1nc(C[N@H+]2CCC[C@@H](CCF)C2)[nH]c2scc(-c3ccco3)c21 ZINC000661691955 1085738033 /nfs/dbraw/zinc/73/80/33/1085738033.db2.gz JNRJGYFVSOTYBJ-LBPRGKRZSA-N -1 2 361.442 4.229 20 0 FIADLM COc1cccc(Oc2ccc(C[NH2+]Cc3c(F)ccc(O)c3F)cn2)c1 ZINC000509980895 1088971087 /nfs/dbraw/zinc/97/10/87/1088971087.db2.gz DRHGGLAGKCRIML-UHFFFAOYSA-N -1 2 372.371 4.156 20 0 FIADLM CCCN1Cc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3O)c2C1 ZINC001143529075 1086740115 /nfs/dbraw/zinc/74/01/15/1086740115.db2.gz ZWYIRMNDQUKQGT-UHFFFAOYSA-N -1 2 364.367 4.389 20 0 FIADLM C[N@H+]1CCN(C(=O)c2cc(Oc3ccccc3)ccc2O)c2ccccc2C1 ZINC000436569502 1099120222 /nfs/dbraw/zinc/12/02/22/1099120222.db2.gz FIEJMGQMQIEQKZ-UHFFFAOYSA-N -1 2 374.440 4.277 20 0 FIADLM COCc1ccc([C@@H]2CCC[N@@H+]2Cc2cccc(O)c2Br)o1 ZINC000459520973 1100269631 /nfs/dbraw/zinc/26/96/31/1100269631.db2.gz GUGRXEGPFKRDGY-AWEZNQCLSA-N -1 2 366.255 4.231 20 0 FIADLM Cc1ccc(Cl)c(S(=O)(=O)Nc2cccc(C(=O)[O-])c2C)c1Cl ZINC000476777173 1102793739 /nfs/dbraw/zinc/79/37/39/1102793739.db2.gz RHWADIRNJPMXOJ-UHFFFAOYSA-N -1 2 374.245 4.109 20 0 FIADLM CC(C)c1cccc(C(=O)[O-])c1NS(=O)(=O)c1ccc(Cl)cc1F ZINC000511244819 1086985828 /nfs/dbraw/zinc/98/58/28/1086985828.db2.gz VXUKDNUZDXXLTO-UHFFFAOYSA-N -1 2 371.817 4.102 20 0 FIADLM Cc1cc(C)c(C(=O)[O-])cc1NS(=O)(=O)c1c(Cl)cccc1Cl ZINC000548529646 1084058190 /nfs/dbraw/zinc/05/81/90/1084058190.db2.gz KYXTTYIIHBVNNP-UHFFFAOYSA-N -1 2 374.245 4.109 20 0 FIADLM CC1(C(=O)[O-])CCN(C(=O)c2cc(-c3ccccc3)cc(Cl)c2O)CC1 ZINC000659782386 1088851711 /nfs/dbraw/zinc/85/17/11/1088851711.db2.gz STBVVBIYPRWADH-UHFFFAOYSA-N -1 2 373.836 4.040 20 0 FIADLM CC[C@H](C)[NH2+][C@@H](CNC(=O)c1c(O)cc(Cl)cc1Cl)c1ccco1 ZINC000436712534 1099245285 /nfs/dbraw/zinc/24/52/85/1099245285.db2.gz GJPUCVKNZUXBLC-GWCFXTLKSA-N -1 2 371.264 4.151 20 0 FIADLM CC(C)([NH2+]Cc1nc2c3ccccc3oc2c(=O)[nH]1)c1ccc(Cl)cc1 ZINC000075638566 1085533945 /nfs/dbraw/zinc/53/39/45/1085533945.db2.gz NLOCQSFZMNFNQE-UHFFFAOYSA-N -1 2 367.836 4.348 20 0 FIADLM O=C(Cc1nc(-c2ccccc2-n2cc[nH+]c2)no1)c1ccccc1Cl ZINC001211646875 1088745247 /nfs/dbraw/zinc/74/52/47/1088745247.db2.gz BMRHFVBMEVYJBE-UHFFFAOYSA-N -1 2 364.792 4.001 20 0 FIADLM CC(C)[N@H+]1CCCN(C(=O)c2cc(-c3ccccc3)cc(Cl)c2O)CC1 ZINC000436569597 1099119655 /nfs/dbraw/zinc/11/96/55/1099119655.db2.gz GPXQYXYTPLIOBI-UHFFFAOYSA-N -1 2 372.896 4.269 20 0 FIADLM O=C([O-])c1ccc(-c2nc(=O)c3sc(-c4ccc(F)cc4)cc3[nH]2)s1 ZINC000531161763 1107599586 /nfs/dbraw/zinc/59/95/86/1107599586.db2.gz OGNDTOZAHQVFCU-UHFFFAOYSA-N -1 2 372.402 4.217 20 0 FIADLM CCc1cc(=O)[nH]c(C[N@H+]([C@@H](C)c2cccc(C(F)(F)F)c2)C2CC2)n1 ZINC001167276400 1080940849 /nfs/dbraw/zinc/94/08/49/1080940849.db2.gz LOAYACOZZYXTCT-LBPRGKRZSA-N -1 2 365.399 4.489 20 0 FIADLM O=C(Nc1cc(Cl)cc(Cl)c1O)c1cc(F)c(F)c([O-])c1F ZINC000318757418 1090537629 /nfs/dbraw/zinc/53/76/29/1090537629.db2.gz ANTSWPCZWIAOIU-UHFFFAOYSA-N -1 2 352.095 4.074 20 0 FIADLM Oc1cccc(C[NH2+]Cc2ccccc2OC2CCC2)c1Br ZINC000459407583 1100128070 /nfs/dbraw/zinc/12/80/70/1100128070.db2.gz IABORQSIEISKKT-UHFFFAOYSA-N -1 2 362.267 4.376 20 0 FIADLM Cc1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C(=O)[O-])c1Cl ZINC000522652401 1095221174 /nfs/dbraw/zinc/22/11/74/1095221174.db2.gz NHMXDOCYQKDRLK-UHFFFAOYSA-N -1 2 374.245 4.109 20 0 FIADLM Cc1csc(C2([NH2+]Cc3cc(=O)[nH]c(-c4ccccc4)n3)CCCC2)n1 ZINC000459397538 1100123896 /nfs/dbraw/zinc/12/38/96/1100123896.db2.gz XKUWIRCALADDQN-UHFFFAOYSA-N -1 2 366.490 4.173 20 0 FIADLM COCc1ccc([C@H]2CCC[N@@H+]2Cc2cccc(O)c2Br)o1 ZINC000459520974 1100270029 /nfs/dbraw/zinc/27/00/29/1100270029.db2.gz GUGRXEGPFKRDGY-CQSZACIVSA-N -1 2 366.255 4.231 20 0 FIADLM