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(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCNCC1 ZINC000419157207 1073971245 /nfs/dbraw/zinc/97/12/45/1073971245.db2.gz VZXFEJNEFMEOFG-UHFFFAOYSA-N 0 3 399.429 -1.189 20 5 GABDHN O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCCNCC1 ZINC000419174373 1073973088 /nfs/dbraw/zinc/97/30/88/1073973088.db2.gz VLVSLUWGKGQKHP-UHFFFAOYSA-N 0 3 399.429 -1.189 20 5 GABDHN O=C(NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1CCCNCC1 ZINC000419351751 1073991686 /nfs/dbraw/zinc/99/16/86/1073991686.db2.gz PADODAMAAABDHR-UHFFFAOYSA-N 0 3 399.429 -1.189 20 5 GABDHN COc1ccc(CNC(=O)C(=O)N2CCN3C(=O)[C@@H](N)C[C@@H]3C2)cc1[N+](=O)[O-] ZINC000569141034 1073939040 /nfs/dbraw/zinc/93/90/40/1073939040.db2.gz ROJWQHGHLWRAPK-NEPJUHHUSA-N 0 3 391.384 -1.010 20 5 GABDHN COc1ccc(CNC(=O)C(=O)N2CCN3C(=O)[C@H](N)C[C@H]3C2)cc1[N+](=O)[O-] ZINC000569141035 1075743230 /nfs/dbraw/zinc/74/32/30/1075743230.db2.gz ROJWQHGHLWRAPK-NWDGAFQWSA-N 0 3 391.384 -1.010 20 5 GABDHN COc1ccc(CNC(=O)C(=O)N2CCN3C(=O)[C@@H](N)C[C@H]3C2)cc1[N+](=O)[O-] ZINC000569141037 1075743193 /nfs/dbraw/zinc/74/31/93/1075743193.db2.gz ROJWQHGHLWRAPK-RYUDHWBXSA-N 0 3 391.384 -1.010 20 5 GABDHN COc1ccc(CNC(=O)C(=O)N2CCN3C(=O)[C@H](N)C[C@@H]3C2)cc1[N+](=O)[O-] ZINC000569141038 1075743223 /nfs/dbraw/zinc/74/32/23/1075743223.db2.gz ROJWQHGHLWRAPK-VXGBXAGGSA-N 0 3 391.384 -1.010 20 5 GABDHN N[C@@H]1C[C@H]2CN(C(=O)C(=O)NCCOc3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000571538182 1073947551 /nfs/dbraw/zinc/94/75/51/1073947551.db2.gz PADDEIQWTYNARD-GXTWGEPZSA-N 0 3 391.384 -1.140 20 5 GABDHN N[C@H]1C[C@H]2CN(C(=O)C(=O)NCCOc3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000571538201 1074507437 /nfs/dbraw/zinc/50/74/37/1074507437.db2.gz PADDEIQWTYNARD-JSGCOSHPSA-N 0 3 391.384 -1.140 20 5 GABDHN N[C@H]1C[C@@H]2CN(C(=O)C(=O)NCCOc3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000571538204 1074507373 /nfs/dbraw/zinc/50/73/73/1074507373.db2.gz PADDEIQWTYNARD-OCCSQVGLSA-N 0 3 391.384 -1.140 20 5 GABDHN N[C@@H]1C[C@@H]2CN(C(=O)C(=O)NCCOc3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000571538206 1074507240 /nfs/dbraw/zinc/50/72/40/1074507240.db2.gz PADDEIQWTYNARD-TZMCWYRMSA-N 0 3 391.384 -1.140 20 5 GABDHN COc1ccc([N+](=O)[O-])cc1CNC(=O)C(=O)N1CCN2C(=O)[C@H](N)C[C@@H]2C1 ZINC000572060326 1073949355 /nfs/dbraw/zinc/94/93/55/1073949355.db2.gz OMPWDUSCQOUEFS-CHWSQXEVSA-N 0 3 391.384 -1.010 20 5 GABDHN COc1ccc([N+](=O)[O-])cc1CNC(=O)C(=O)N1CCN2C(=O)[C@@H](N)C[C@@H]2C1 ZINC000572060327 1074510939 /nfs/dbraw/zinc/51/09/39/1074510939.db2.gz OMPWDUSCQOUEFS-OLZOCXBDSA-N 0 3 391.384 -1.010 20 5 GABDHN COc1ccc([N+](=O)[O-])cc1CNC(=O)C(=O)N1CCN2C(=O)[C@H](N)C[C@H]2C1 ZINC000572060328 1074511064 /nfs/dbraw/zinc/51/10/64/1074511064.db2.gz OMPWDUSCQOUEFS-QWHCGFSZSA-N 0 3 391.384 -1.010 20 5 GABDHN COc1ccc([N+](=O)[O-])cc1CNC(=O)C(=O)N1CCN2C(=O)[C@@H](N)C[C@H]2C1 ZINC000572060329 1074511125 /nfs/dbraw/zinc/51/11/25/1074511125.db2.gz OMPWDUSCQOUEFS-STQMWFEESA-N 0 3 391.384 -1.010 20 5 GABDHN N[C@@H]1C[C@@H]2CN(C(=O)CNS(=O)(=O)c3ccccc3[N+](=O)[O-])CCN2C1=O ZINC000577769724 1075763140 /nfs/dbraw/zinc/76/31/40/1075763140.db2.gz UOOKKASXIYHAHO-GHMZBOCLSA-N 0 3 397.413 -1.357 20 5 GABDHN N[C@H]1C[C@@H]2CN(C(=O)CNS(=O)(=O)c3ccccc3[N+](=O)[O-])CCN2C1=O ZINC000577769725 1075763145 /nfs/dbraw/zinc/76/31/45/1075763145.db2.gz UOOKKASXIYHAHO-MNOVXSKESA-N 0 3 397.413 -1.357 20 5 GABDHN N[C@H]1C[C@H]2CN(C(=O)CNS(=O)(=O)c3ccccc3[N+](=O)[O-])CCN2C1=O ZINC000577769726 1075763124 /nfs/dbraw/zinc/76/31/24/1075763124.db2.gz UOOKKASXIYHAHO-QWRGUYRKSA-N 0 3 397.413 -1.357 20 5 GABDHN N[C@@H]1C[C@H]2CN(C(=O)CNS(=O)(=O)c3ccccc3[N+](=O)[O-])CCN2C1=O ZINC000577769727 1075763118 /nfs/dbraw/zinc/76/31/18/1075763118.db2.gz UOOKKASXIYHAHO-WDEREUQCSA-N 0 3 397.413 -1.357 20 5 GABDHN Cc1c(C(=O)N2CCN3C(=O)[C@H](N)C[C@@H]3C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000581559064 1073764130 /nfs/dbraw/zinc/76/41/30/1073764130.db2.gz LOWKLIADPHUSAK-BXKDBHETSA-N 0 3 397.413 -1.065 20 5 GABDHN Cc1c(C(=O)N2CCN3C(=O)[C@@H](N)C[C@H]3C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000581559065 1073763917 /nfs/dbraw/zinc/76/39/17/1073763917.db2.gz LOWKLIADPHUSAK-CABZTGNLSA-N 0 3 397.413 -1.065 20 5 GABDHN Cc1c(C(=O)N2CCN3C(=O)[C@H](N)C[C@H]3C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000581559066 1073763829 /nfs/dbraw/zinc/76/38/29/1073763829.db2.gz LOWKLIADPHUSAK-JOYOIKCWSA-N 0 3 397.413 -1.065 20 5 GABDHN Cc1c(C(=O)N2CCN3C(=O)[C@@H](N)C[C@@H]3C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000581559067 1073764148 /nfs/dbraw/zinc/76/41/48/1073764148.db2.gz LOWKLIADPHUSAK-SKDRFNHKSA-N 0 3 397.413 -1.065 20 5 GABDHN Cc1nc(NCCN2CC[C@@H](O)C2)nc(NCCN2CC[C@@H](O)C2)c1[N+](=O)[O-] ZINC000599175962 1074572856 /nfs/dbraw/zinc/57/28/56/1074572856.db2.gz LEUWXVKSSKAUOP-ZIAGYGMSSA-N 0 3 395.464 -1.506 20 5 GABDHN Cc1nc(NCCN2CC[C@H](O)C2)nc(NCCN2CC[C@H](O)C2)c1[N+](=O)[O-] ZINC000599199450 1074572977 /nfs/dbraw/zinc/57/29/77/1074572977.db2.gz LEUWXVKSSKAUOP-KBPBESRZSA-N 0 3 395.464 -1.506 20 5 GABDHN COc1ccc(C[C@H](C)NCC(=O)NCC(=O)NCC(N)=O)c([N+](=O)[O-])c1 ZINC001170326460 1075017176 /nfs/dbraw/zinc/01/71/76/1075017176.db2.gz JZFSAEIMWXGLKQ-JTQLQIEISA-N 0 3 381.389 -1.158 20 5 GABDHN COc1ccc(C[C@@H](C)NCC(=O)NCC(=O)NCC(N)=O)c([N+](=O)[O-])c1 ZINC001170326461 1075016980 /nfs/dbraw/zinc/01/69/80/1075016980.db2.gz JZFSAEIMWXGLKQ-SNVBAGLBSA-N 0 3 381.389 -1.158 20 5 GABDHN O=[N+]([O-])c1ccc(N2CCC(N[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O)CC2)cc1 ZINC001254467737 1074142611 /nfs/dbraw/zinc/14/26/11/1074142611.db2.gz FEKAJLBTCIXVIT-HHARLNAUSA-N 0 3 383.401 -1.047 20 5 GABDHN O=[N+]([O-])c1ccc(N2CCC(N[C@H]3[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)CC2)cc1 ZINC001254467742 1074142555 /nfs/dbraw/zinc/14/25/55/1074142555.db2.gz FEKAJLBTCIXVIT-WRQOLXDDSA-N 0 3 383.401 -1.047 20 5 GABDHN C[C@H](CNC(=O)C(=O)NCCn1cc([N+](=O)[O-])cn1)CN1CCN(C)CC1 ZINC001321665495 1074491151 /nfs/dbraw/zinc/49/11/51/1074491151.db2.gz WYMBDFVXALBGAE-CYBMUJFWSA-N 0 3 381.437 -1.093 20 5 GABDHN C[C@@H](CNC(=O)C(=O)NCCn1cc([N+](=O)[O-])cn1)CN1CCN(C)CC1 ZINC001321665500 1074491117 /nfs/dbraw/zinc/49/11/17/1074491117.db2.gz WYMBDFVXALBGAE-ZDUSSCGKSA-N 0 3 381.437 -1.093 20 5 GABDHN CN(C)CCN1CCN(C(=O)C(=O)NCCn2cc([N+](=O)[O-])cn2)CC1=O ZINC001326660862 1074747524 /nfs/dbraw/zinc/74/75/24/1074747524.db2.gz UQIRVLUPCLUPGK-UHFFFAOYSA-N 0 3 381.393 -1.860 20 5 GABDHN