smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](Oc1cccc(C(=O)/C=C\c2ccc([O-])c(Cl)c2)c1)C(=O)[O-] ZINC000745021521 1132181519 /nfs/dbraw/zinc/18/15/19/1132181519.db2.gz QGOWAMGFTTWCHY-XOIDGJRKSA-N -2 1 346.766 3.794 20 30 EHEDML Cc1c(C(=O)[O-])oc2c1C(=O)/C(=C/c1ccc([O-])c(Cl)c1)CC2 ZINC000921269552 1123503496 /nfs/dbraw/zinc/50/34/96/1123503496.db2.gz ODEZRPZZNWSPMU-UXBLZVDNSA-N -2 1 332.739 3.858 20 30 EHEDML O=C([O-])c1cccc(C(=O)/C=C\c2ccc([O-])c(Br)c2)c1 ZINC000806559444 1135458756 /nfs/dbraw/zinc/45/87/56/1135458756.db2.gz BJTTVSIRJIWJSL-XQRVVYSFSA-N -2 1 347.164 3.749 20 30 EHEDML O=C(/C=C/c1ccc([O-])c(Br)c1)c1cc(F)ccc1[O-] ZINC000757467848 1029583727 /nfs/dbraw/zinc/58/37/27/1029583727.db2.gz NUBCLCATPCIQNX-DAFODLJHSA-N -2 1 337.144 3.896 20 30 EHEDML CC(C)C(C)(C)SC=C([O-])C(C(=O)[O-])c1nc2ccccc2[nH]1 ZINC001590967740 991084997 /nfs/dbraw/zinc/08/49/97/991084997.db2.gz FVODKVJEGUAZTE-UHFFFAOYSA-N -2 1 334.441 3.557 20 30 EHEDML COc1ccc([O-])c(C(=O)/C=C/c2cc(C(=O)[O-])c(C)cc2C)c1 ZINC000794940633 1137368307 /nfs/dbraw/zinc/36/83/07/1137368307.db2.gz BXHXHCHGCIOLSX-GQCTYLIASA-N -2 1 326.348 3.612 20 30 EHEDML O=C([O-])CCCOc1ccc(C(=O)/C=C/c2ccc([O-])c(F)c2)cc1 ZINC000179320555 1034122394 /nfs/dbraw/zinc/12/23/94/1034122394.db2.gz BJQJLUXPGPDOBU-YCRREMRBSA-N -2 1 344.338 3.671 20 30 EHEDML COc1ccc(C(=O)/C=C\c2cc(Cl)c(O)c(OC)c2)c(O)c1 ZINC000254952063 1015227198 /nfs/dbraw/zinc/22/71/98/1015227198.db2.gz VHYNETSRRSURNZ-UTCJRWHESA-N -2 1 334.755 3.665 20 30 EHEDML O=C([O-])[C@H]1C/C(=C/c2ccc([O-])c(Cl)c2)C(=O)c2ccccc21 ZINC000806559421 1135458766 /nfs/dbraw/zinc/45/87/66/1135458766.db2.gz AWHHUHWWLAANDD-JOHMGYAOSA-N -2 1 328.751 3.884 20 30 EHEDML O=C([O-])CCCOc1ccc(C(=O)/C=C\c2ccc([O-])c(F)c2)cc1 ZINC000255024745 1015780679 /nfs/dbraw/zinc/78/06/79/1015780679.db2.gz BJQJLUXPGPDOBU-OQFOIZHKSA-N -2 1 344.338 3.671 20 30 EHEDML COc1cc(/C=C/C(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc(Cl)c1[O-] ZINC000136515289 1138035422 /nfs/dbraw/zinc/03/54/22/1138035422.db2.gz MYVVLBPVQGWUNO-DUXPYHPUSA-N -2 1 349.726 3.564 20 30 EHEDML O=C(C=Cc1ccc([O-])c(Br)c1)c1sccc1[O-] ZINC000588495776 1025051377 /nfs/dbraw/zinc/05/13/77/1025051377.db2.gz XHDRKGIBKZBOPA-RQOWECAXSA-N -2 1 325.183 3.818 20 30 EHEDML O=C([O-])c1ccc(C(=O)/C=C/c2ccc([O-])c(Br)c2)cc1 ZINC000833310787 604628862 /nfs/dbraw/zinc/62/88/62/604628862.db2.gz SWCNFSCPSUOBNO-LREOWRDNSA-N -2 1 347.164 3.749 20 30 EHEDML Cc1cc([O-])cc2c1C(=O)/C(=C\c1cccc(C(=O)[O-])c1Cl)O2 ZINC000787167740 1133964037 /nfs/dbraw/zinc/96/40/37/1133964037.db2.gz FWKLMKZVIHEXBY-AWNIVKPZSA-N -2 1 330.723 3.668 20 30 EHEDML Cc1cc(C)c(C(=O)/C=C\c2ccc(O[C@H](C)C(=O)[O-])cc2)c([O-])c1 ZINC000794711919 1137242639 /nfs/dbraw/zinc/24/26/39/1137242639.db2.gz GOZOUHZAZQUPON-DEBLGDTFSA-N -2 1 340.375 3.757 20 30 EHEDML C=CCCc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1C ZINC000443416170 1026009104 /nfs/dbraw/zinc/00/91/04/1026009104.db2.gz HUYYOIXTBVJXQK-UHFFFAOYSA-N -2 1 345.420 3.613 20 30 EHEDML CC(=NNc1ccc(C(=O)[O-])c(Cl)c1)c1ccc(CC(=O)[O-])cc1 ZINC000833386373 605158547 /nfs/dbraw/zinc/15/85/47/605158547.db2.gz ADBZNVIPUWKQAC-UHFFFAOYSA-N -2 1 346.770 3.501 20 30 EHEDML COc1ccc(C(=O)/C=C/c2ccc([O-])c(Cl)c2)cc1CC(=O)[O-] ZINC000921265261 1123501457 /nfs/dbraw/zinc/50/14/57/1123501457.db2.gz CUFUMHWUZNCHCD-GORDUTHDSA-N -2 1 346.766 3.577 20 30 EHEDML Cc1cc(C)c(C(=O)/C=C/c2ccc(O[C@@H](C)C(=O)[O-])cc2)c([O-])c1 ZINC000794711921 1137242532 /nfs/dbraw/zinc/24/25/32/1137242532.db2.gz GOZOUHZAZQUPON-MRZGDXHCSA-N -2 1 340.375 3.757 20 30 EHEDML C=C(C)c1ccccc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC001192141272 1134974991 /nfs/dbraw/zinc/97/49/91/1134974991.db2.gz SRDKVDDRGJNDDQ-UHFFFAOYSA-N -2 1 345.420 3.538 20 30 EHEDML O=C(/C=C\c1ccc([O-])c(Br)c1)c1ccc([O-])c(F)c1 ZINC000255316511 1021020355 /nfs/dbraw/zinc/02/03/55/1021020355.db2.gz UHDJLHBTGCKHOE-RJRFIUFISA-N -2 1 337.144 3.896 20 30 EHEDML Cc1cc(C)c(C(=O)/C=C\c2ccc(O[C@@H](C)C(=O)[O-])cc2)c([O-])c1 ZINC000794711923 1137242593 /nfs/dbraw/zinc/24/25/93/1137242593.db2.gz GOZOUHZAZQUPON-PIZKADEWSA-N -2 1 340.375 3.757 20 30 EHEDML C[C@@H]1c2c(c([O-])ccc2F)C(=O)/C1=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000213220869 1137836045 /nfs/dbraw/zinc/83/60/45/1137836045.db2.gz HBEUSGSDDCDOHE-KZSPTFSBSA-N -2 1 329.283 3.529 20 30 EHEDML C=C(C)c1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)[O-])c1 ZINC001184697663 1133976826 /nfs/dbraw/zinc/97/68/26/1133976826.db2.gz WWEZFIYMPJNXNQ-UHFFFAOYSA-N -2 1 331.393 3.527 20 30 EHEDML CC(N=Nc1ccc(C(=O)[O-])cn1)c1cc(Cl)c(Cl)cc1[O-] ZINC000766029768 978724051 /nfs/dbraw/zinc/72/40/51/978724051.db2.gz OGIBHDJGKYMIMJ-UHFFFAOYSA-N -2 1 340.166 3.628 20 30 EHEDML COc1ccc([O-])c(C(=O)/C=C\c2cccc(C(=O)[O-])c2Cl)c1 ZINC000588559545 1028309813 /nfs/dbraw/zinc/30/98/13/1028309813.db2.gz RMJHOKVRYAYALS-ALCCZGGFSA-N -2 1 332.739 3.649 20 30 EHEDML Cc1cc([O-])cc2c1C(=O)/C(=C/c1cccc(C(=O)[O-])c1Cl)O2 ZINC000787167744 1133964852 /nfs/dbraw/zinc/96/48/52/1133964852.db2.gz FWKLMKZVIHEXBY-MLPAPPSSSA-N -2 1 330.723 3.668 20 30 EHEDML Cc1cc(C)c(C(=O)/C=C/c2ccc(O[C@H](C)C(=O)[O-])cc2)c([O-])c1 ZINC000794711924 1137242499 /nfs/dbraw/zinc/24/24/99/1137242499.db2.gz GOZOUHZAZQUPON-VIIAAUOXSA-N -2 1 340.375 3.757 20 30 EHEDML C[C@H]1c2c(c([O-])ccc2F)C(=O)/C1=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000213220928 1137836081 /nfs/dbraw/zinc/83/60/81/1137836081.db2.gz HBEUSGSDDCDOHE-NDVARNPJSA-N -2 1 329.283 3.529 20 30 EHEDML O=C([O-])c1cccc(C(=O)/C=C/c2ccc([O-])c(Br)c2)c1 ZINC000806559439 1135458826 /nfs/dbraw/zinc/45/88/26/1135458826.db2.gz BJTTVSIRJIWJSL-GQCTYLIASA-N -2 1 347.164 3.749 20 30 EHEDML O=C([O-])c1cccc(/C=C2/CCc3cc([O-])ccc3C2=O)c1Cl ZINC000588559785 1028335556 /nfs/dbraw/zinc/33/55/56/1028335556.db2.gz HPOZUDARBFVNAP-WQLSENKSSA-N -2 1 328.751 3.956 20 30 EHEDML COc1cc(C(=O)[O-])ccc1N=NC(C)c1ccc([O-])c(Cl)c1 ZINC000768784934 978739964 /nfs/dbraw/zinc/73/99/64/978739964.db2.gz WHCHHMSVQSXFEK-UHFFFAOYSA-N -2 1 334.759 3.589 20 30 EHEDML O=C([O-])c1cc(NN=Cc2cccc([O-])c2Cl)ccc1Cl ZINC000814688900 1136494916 /nfs/dbraw/zinc/49/49/16/1136494916.db2.gz PADPOYPBUZTPIK-UHFFFAOYSA-N -2 1 325.151 3.843 20 30 EHEDML COc1ccc([O-])c(C(=O)/C=C\c2cc(C(=O)[O-])c(C)cc2C)c1 ZINC000794940635 1137368294 /nfs/dbraw/zinc/36/82/94/1137368294.db2.gz BXHXHCHGCIOLSX-XQRVVYSFSA-N -2 1 326.348 3.612 20 30 EHEDML O=C(/C=C\c1ccc([O-])c(Br)c1)c1cc(F)ccc1[O-] ZINC000757467850 1029582590 /nfs/dbraw/zinc/58/25/90/1029582590.db2.gz NUBCLCATPCIQNX-RJRFIUFISA-N -2 1 337.144 3.896 20 30 EHEDML COc1cc(/C=C\C(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc(Cl)c1[O-] ZINC000255393646 1129092703 /nfs/dbraw/zinc/09/27/03/1129092703.db2.gz MYVVLBPVQGWUNO-RQOWECAXSA-N -2 1 349.726 3.564 20 30 EHEDML COc1ccc(C(=O)/C=C\c2ccc([O-])c(Cl)c2)cc1CC(=O)[O-] ZINC000921265259 1123501444 /nfs/dbraw/zinc/50/14/44/1123501444.db2.gz CUFUMHWUZNCHCD-DJWKRKHSSA-N -2 1 346.766 3.577 20 30 EHEDML O=C([O-])[C@H]1C/C(=C\c2ccc([O-])c(Cl)c2)C(=O)c2ccccc21 ZINC000806559422 1135458640 /nfs/dbraw/zinc/45/86/40/1135458640.db2.gz AWHHUHWWLAANDD-OIOXUXFSSA-N -2 1 328.751 3.884 20 30 EHEDML O=C([O-])[C@@H]1C/C(=C/c2ccc([O-])c(Cl)c2)C(=O)c2ccccc21 ZINC000806559423 1135458662 /nfs/dbraw/zinc/45/86/62/1135458662.db2.gz AWHHUHWWLAANDD-SMJHDNPOSA-N -2 1 328.751 3.884 20 30 EHEDML C[C@H]1c2c(c([O-])ccc2F)C(=O)/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000007333221 1136227984 /nfs/dbraw/zinc/22/79/84/1136227984.db2.gz HBEUSGSDDCDOHE-VSBFRKNKSA-N -2 1 329.283 3.529 20 30 EHEDML O=C([O-])c1cc(NN=Cc2ccc([O-])c(Cl)c2)ccc1Cl ZINC000921253180 1123494683 /nfs/dbraw/zinc/49/46/83/1123494683.db2.gz JYHNQZGIOIOCQR-UHFFFAOYSA-N -2 1 325.151 3.843 20 30 EHEDML CCOc1cc(/C=C\c2nc(C(=O)[O-])ccc2C#N)cc(Cl)c1[O-] ZINC000436624865 1025952463 /nfs/dbraw/zinc/95/24/63/1025952463.db2.gz BFOBFGSDRBGXMS-HYXAFXHYSA-N -2 1 344.754 3.580 20 30 EHEDML O=C(/C=C/c1ccc([O-])c(Br)c1)c1ccc([O-])c(F)c1 ZINC000170852069 1123749467 /nfs/dbraw/zinc/74/94/67/1123749467.db2.gz UHDJLHBTGCKHOE-DAFODLJHSA-N -2 1 337.144 3.896 20 30 EHEDML CC(N=Nc1ccc(C(=O)[O-])c(Cl)c1)c1ccc(C(=O)[O-])cc1 ZINC000833386732 605155965 /nfs/dbraw/zinc/15/59/65/605155965.db2.gz WHKYNJYUAOFTDC-UHFFFAOYSA-N -2 1 332.743 3.573 20 30 EHEDML C=C(C)c1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1C ZINC001185909100 1134148507 /nfs/dbraw/zinc/14/85/07/1134148507.db2.gz IRMZBVNTMPBDKV-UHFFFAOYSA-N -2 1 331.393 3.527 20 30 EHEDML CC(=Cc1cc(Cl)c([O-])cc1Cl)c1nc(C)c(C#N)c(=O)[n-]1 ZINC000436962699 1021412056 /nfs/dbraw/zinc/41/20/56/1021412056.db2.gz AIKJBSIPCAXOTH-XVNBXDOJSA-N -2 1 336.178 3.523 20 30 EHEDML N#Cc1ccc(NC(=O)c2cc(Br)ccc2[S-])c([O-])c1 ZINC001189962280 1134642703 /nfs/dbraw/zinc/64/27/03/1134642703.db2.gz VOYZQOXINRBFNA-UHFFFAOYSA-N -2 1 349.209 3.567 20 30 EHEDML CC(=Cc1cc(Cl)c([O-])cc1Cl)c1nc(C)c(C#N)c(=O)[n-]1 ZINC000436962698 1021413201 /nfs/dbraw/zinc/41/32/01/1021413201.db2.gz AIKJBSIPCAXOTH-CLTKARDFSA-N -2 1 336.178 3.523 20 30 EHEDML O=C([O-])c1ccc(C(=O)/C=C\c2ccc([O-])c(Br)c2)cc1 ZINC000833310788 604628871 /nfs/dbraw/zinc/62/88/71/604628871.db2.gz SWCNFSCPSUOBNO-XFSBKJJWSA-N -2 1 347.164 3.749 20 30 EHEDML O=C([O-])[C@@H]1C/C(=C\c2ccc([O-])c(Cl)c2)C(=O)c2ccccc21 ZINC000806559419 1135458894 /nfs/dbraw/zinc/45/88/94/1135458894.db2.gz AWHHUHWWLAANDD-DPQIITEBSA-N -2 1 328.751 3.884 20 30 EHEDML C[C@@H]1c2c(c([O-])ccc2F)C(=O)/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000007333220 1136228057 /nfs/dbraw/zinc/22/80/57/1136228057.db2.gz HBEUSGSDDCDOHE-QMEHYBMDSA-N -2 1 329.283 3.529 20 30 EHEDML C[C@@H](Oc1cccc(C(=O)/C=C\c2ccc([O-])c(Cl)c2)c1)C(=O)[O-] ZINC000745021520 1132181613 /nfs/dbraw/zinc/18/16/13/1132181613.db2.gz QGOWAMGFTTWCHY-JPVGGKMYSA-N -2 1 346.766 3.794 20 30 EHEDML C=CCCc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1C ZINC000443419273 1026016101 /nfs/dbraw/zinc/01/61/01/1026016101.db2.gz QAGUOZFIANKULN-UHFFFAOYSA-N -2 1 345.420 3.613 20 30 EHEDML N#Cc1oc2ccccc2c1[N-]C(=O)c1cc(F)c(F)c([O-])c1F ZINC001186770423 1134255617 /nfs/dbraw/zinc/25/56/17/1134255617.db2.gz GRXNQMYXQBQJRH-UHFFFAOYSA-N -2 1 332.237 3.680 20 30 EHEDML