smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(CCNC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)c1 ZINC000749268774 1067557081 /nfs/dbraw/zinc/55/70/81/1067557081.db2.gz DQXIMXCYIJUXSL-UHFFFAOYSA-N -1 1 455.492 3.382 20 10 JGCDMM COc1c(C)cnc(CNC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)c1C ZINC000747900349 1067537481 /nfs/dbraw/zinc/53/74/81/1067537481.db2.gz YGEXYQOZFUHHIR-UHFFFAOYSA-N -1 1 486.506 3.052 20 10 JGCDMM NS(=O)(=O)c1cc(Br)c(Cl)c(C(=O)NCc2cccc(Cl)c2[O-])c1 ZINC001305085225 1068156565 /nfs/dbraw/zinc/15/65/65/1068156565.db2.gz UGBRFEUTTFFUJN-UHFFFAOYSA-N -1 1 454.129 3.039 20 10 JGCDMM Cc1nc(-c2cc(NC(=O)c3cc(NS(C)(=O)=O)ccc3[O-])cc(C(F)(F)F)c2)n[nH]1 ZINC001299782856 1064980372 /nfs/dbraw/zinc/98/03/72/1064980372.db2.gz CQZLRICAAXVFOV-UHFFFAOYSA-N -1 1 455.418 3.128 20 10 JGCDMM C[C@@H]1CN(c2cc[nH+]cc2)CCN1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001303790851 1068374499 /nfs/dbraw/zinc/37/44/99/1068374499.db2.gz JTZPDYXUYCRYFJ-OAHLLOKOSA-N -1 1 458.565 3.000 20 10 JGCDMM C[C@]1(CCNC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CC1(F)F ZINC001300975349 1065785302 /nfs/dbraw/zinc/78/53/02/1065785302.db2.gz CZKPREVOGOGAJT-SFHVURJKSA-N -1 1 455.439 3.266 20 10 JGCDMM O=C(NCc1nc(-c2ccccc2)c[nH]1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000747874451 1067516681 /nfs/dbraw/zinc/51/66/81/1067516681.db2.gz BFUDOXHEVOJOFJ-UHFFFAOYSA-N -1 1 493.501 3.421 20 10 JGCDMM C[C@H]1C[C@H](NC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CCS1 ZINC001304390220 1067450186 /nfs/dbraw/zinc/45/01/86/1067450186.db2.gz FSYNVWMUSBIAHT-QWHCGFSZSA-N -1 1 451.526 3.115 20 10 JGCDMM C[C@H]1C[C@@H](NC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CCS1 ZINC001304390222 1067450102 /nfs/dbraw/zinc/45/01/02/1067450102.db2.gz FSYNVWMUSBIAHT-STQMWFEESA-N -1 1 451.526 3.115 20 10 JGCDMM COc1ccc2c(c1)CCN2C(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000746892250 1066567897 /nfs/dbraw/zinc/56/78/97/1066567897.db2.gz ORMVQQQPNKDJMB-UHFFFAOYSA-N -1 1 469.475 3.313 20 10 JGCDMM CN(C)c1ccc(CNC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)cc1F ZINC000746889844 1066568081 /nfs/dbraw/zinc/56/80/81/1066568081.db2.gz GLRNYSDWSJLRPV-UHFFFAOYSA-N -1 1 488.497 3.236 20 10 JGCDMM Cc1cc(C(=O)NCc2nc3c(c(=O)[n-]2)COCC3)c(C)n1-c1cccc(Br)c1 ZINC001302842512 1067428767 /nfs/dbraw/zinc/42/87/67/1067428767.db2.gz JLOKSZOQRMDUMG-UHFFFAOYSA-N -1 1 457.328 3.355 20 10 JGCDMM CCc1cccc(NC(=O)CNC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)c1 ZINC000748345974 1068066127 /nfs/dbraw/zinc/06/61/27/1068066127.db2.gz ICRFEPNDSHVBPR-UHFFFAOYSA-N -1 1 498.517 3.032 20 10 JGCDMM CN(C)c1cccc(CNC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)c1 ZINC000748357508 1068070749 /nfs/dbraw/zinc/07/07/49/1068070749.db2.gz HGHHPGXBCNWEPO-UHFFFAOYSA-N -1 1 470.507 3.097 20 10 JGCDMM O=C(CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)NCc1cccc(Cl)c1[O-] ZINC001305069825 1068143981 /nfs/dbraw/zinc/14/39/81/1068143981.db2.gz QNLVLUYJJKMMLP-UHFFFAOYSA-N -1 1 457.257 3.313 20 10 JGCDMM O=C(NCCCOC1CCCC1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000747217777 1066569950 /nfs/dbraw/zinc/56/99/50/1066569950.db2.gz YXCWWRXVDNNYKX-UHFFFAOYSA-N -1 1 463.512 3.180 20 10 JGCDMM O=C(NCCc1cc(F)cc(F)c1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000748848856 1067158292 /nfs/dbraw/zinc/15/82/92/1067158292.db2.gz MFHAQZQQMHQZDW-UHFFFAOYSA-N -1 1 477.445 3.352 20 10 JGCDMM C[C@H]1CN(c2cc[nH+]cc2)CCN1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001303790848 1068374338 /nfs/dbraw/zinc/37/43/38/1068374338.db2.gz JTZPDYXUYCRYFJ-HNNXBMFYSA-N -1 1 458.565 3.000 20 10 JGCDMM C[C@@]1(CCNC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CC1(F)F ZINC001300975348 1065785387 /nfs/dbraw/zinc/78/53/87/1065785387.db2.gz CZKPREVOGOGAJT-GOSISDBHSA-N -1 1 455.439 3.266 20 10 JGCDMM C[C@@H]1CN(C(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CCC1(F)F ZINC001298822593 1064623834 /nfs/dbraw/zinc/62/38/34/1064623834.db2.gz KLMCUPWPXXOCNM-GFCCVEGCSA-N -1 1 455.439 3.219 20 10 JGCDMM C[C@H]1CN(C(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CCC1(F)F ZINC001298822594 1064623891 /nfs/dbraw/zinc/62/38/91/1064623891.db2.gz KLMCUPWPXXOCNM-LBPRGKRZSA-N -1 1 455.439 3.219 20 10 JGCDMM O=C(NCCCOc1ccc(F)cc1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000746399423 1065310686 /nfs/dbraw/zinc/31/06/86/1065310686.db2.gz YCCYKMYROPQREW-UHFFFAOYSA-N -1 1 489.481 3.439 20 10 JGCDMM CN(C)c1ccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2O)cc1F ZINC000746889851 1066568052 /nfs/dbraw/zinc/56/80/52/1066568052.db2.gz GUJQFDNIOXOOEV-UHFFFAOYSA-N -1 1 488.497 3.236 20 10 JGCDMM C[C@@H]1C[C@@H](NC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CCS1 ZINC001304390218 1067450084 /nfs/dbraw/zinc/45/00/84/1067450084.db2.gz FSYNVWMUSBIAHT-OLZOCXBDSA-N -1 1 451.526 3.115 20 10 JGCDMM C[C@@H]1C[C@H](NC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CCS1 ZINC001304390216 1067450057 /nfs/dbraw/zinc/45/00/57/1067450057.db2.gz FSYNVWMUSBIAHT-CHWSQXEVSA-N -1 1 451.526 3.115 20 10 JGCDMM O=C(NCc1ccc(OCC2CC2)nc1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000749272350 1067558922 /nfs/dbraw/zinc/55/89/22/1067558922.db2.gz OFLVWUOGWDIMTE-UHFFFAOYSA-N -1 1 498.517 3.215 20 10 JGCDMM