smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1csc([C@@H](C)NC(=O)N2CC[NH+](Cc3ccccn3)CC2)n1 ZINC000160002480 463314234 /nfs/dbraw/zinc/31/42/34/463314234.db2.gz FGSQMUQZDSCGFI-CQSZACIVSA-N 1 2 345.472 2.435 40 70 EEIBLO C[C@@]1(CNC(=O)N2CC[NH+](Cc3ccccn3)CC2)CCCS1 ZINC000160708432 463365054 /nfs/dbraw/zinc/36/50/54/463365054.db2.gz CYXUZNJPKFWXTI-KRWDZBQOSA-N 1 2 334.489 2.195 40 70 EEIBLO CN(C)c1[nH+]cccc1CNC(=O)N1CCO[C@@H](c2ccsc2)C1 ZINC000160254772 529814059 /nfs/dbraw/zinc/81/40/59/529814059.db2.gz HRTDTTSUUJRURY-OAHLLOKOSA-N 1 2 346.456 2.492 40 70 EEIBLO CC[N@H+](Cc1ccccn1)[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21 ZINC000161084387 285119694 /nfs/dbraw/zinc/11/96/94/285119694.db2.gz ZQTYBYMJQOCDRI-AWEZNQCLSA-N 1 2 338.411 2.277 40 70 EEIBLO CC[N@@H+](Cc1ccccn1)[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21 ZINC000161084387 285119695 /nfs/dbraw/zinc/11/96/95/285119695.db2.gz ZQTYBYMJQOCDRI-AWEZNQCLSA-N 1 2 338.411 2.277 40 70 EEIBLO COC(C[NH+]1CCN(C(=O)c2c(Cl)cccc2Cl)CC1)OC ZINC000160659269 463360536 /nfs/dbraw/zinc/36/05/36/463360536.db2.gz SPAXGKFZVWQSSJ-UHFFFAOYSA-N 1 2 347.242 2.370 40 70 EEIBLO COc1ccccc1/C=C/C[NH+]1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000161004185 463391022 /nfs/dbraw/zinc/39/10/22/463391022.db2.gz LJOZTYSLJIVVOE-WEBJUUICSA-N 1 2 330.428 2.032 40 70 EEIBLO O=C(NCCC[C@@H]1CCCCO1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000161254982 463413651 /nfs/dbraw/zinc/41/36/51/463413651.db2.gz LUSJKIXASMWEHC-SFHVURJKSA-N 1 2 346.475 2.258 40 70 EEIBLO O=C(NCCC[C@H]1CCCCO1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000161255114 463413835 /nfs/dbraw/zinc/41/38/35/463413835.db2.gz LUSJKIXASMWEHC-GOSISDBHSA-N 1 2 346.475 2.258 40 70 EEIBLO O=C(Nc1cnn(-c2cccc(C(F)(F)F)c2)c1)[C@H]1CSC[NH2+]1 ZINC000159997028 534460681 /nfs/dbraw/zinc/46/06/81/534460681.db2.gz YZWGFYUCFXPUDN-GFCCVEGCSA-N 1 2 342.346 2.492 40 70 EEIBLO Cc1nc(CNC(=O)N2CC[NH+](Cc3ccccn3)CC2)sc1C ZINC000160507828 463344442 /nfs/dbraw/zinc/34/44/42/463344442.db2.gz KXZVNOBXLCJWOI-UHFFFAOYSA-N 1 2 345.472 2.182 40 70 EEIBLO CC[C@H](NC(=O)N1CC[NH+](Cc2ccccn2)CC1)c1ccncc1 ZINC000160357684 323333733 /nfs/dbraw/zinc/33/37/33/323333733.db2.gz CRMHYATWCFXPIG-SFHVURJKSA-N 1 2 339.443 2.455 40 70 EEIBLO Cc1ccc(C(=O)CC[NH+]2CCN(C(=O)c3ccncc3)CC2)cc1 ZINC000161287017 463417506 /nfs/dbraw/zinc/41/75/06/463417506.db2.gz LAGMCVORGLZESG-UHFFFAOYSA-N 1 2 337.423 2.421 40 70 EEIBLO COc1ccccc1/C=C/C[NH+]1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000161004058 463390687 /nfs/dbraw/zinc/39/06/87/463390687.db2.gz LJOZTYSLJIVVOE-UKTKYZJWSA-N 1 2 330.428 2.032 40 70 EEIBLO CC1(C)C[C@H](NC(=O)N2CC[NH+](Cc3ccccn3)CC2)C(C)(C)O1 ZINC000161151264 463404909 /nfs/dbraw/zinc/40/49/09/463404909.db2.gz DXOKIHZPUSZJDZ-INIZCTEOSA-N 1 2 346.475 2.255 40 70 EEIBLO CC1(C)C[C@@H](NC(=O)N2CC[NH+](Cc3ccccn3)CC2)C(C)(C)O1 ZINC000161151385 463404146 /nfs/dbraw/zinc/40/41/46/463404146.db2.gz DXOKIHZPUSZJDZ-MRXNPFEDSA-N 1 2 346.475 2.255 40 70 EEIBLO C[C@]1(CNC(=O)N2CC[NH+](Cc3ccccn3)CC2)CCCS1 ZINC000160708293 463364924 /nfs/dbraw/zinc/36/49/24/463364924.db2.gz CYXUZNJPKFWXTI-QGZVFWFLSA-N 1 2 334.489 2.195 40 70 EEIBLO O=C(NOCc1ccccc1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000160058855 463317234 /nfs/dbraw/zinc/31/72/34/463317234.db2.gz HVNNHVYMNGVXBR-UHFFFAOYSA-N 1 2 326.400 2.041 40 70 EEIBLO Cc1ccc(CCNC(=O)N2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000160251300 463325075 /nfs/dbraw/zinc/32/50/75/463325075.db2.gz AHQWFHRQEXPIGU-UHFFFAOYSA-N 1 2 338.455 2.460 40 70 EEIBLO CC[C@@H](NC(=O)N1CC[NH+](Cc2ccccn2)CC1)c1ccncc1 ZINC000160357779 323333889 /nfs/dbraw/zinc/33/38/89/323333889.db2.gz CRMHYATWCFXPIG-GOSISDBHSA-N 1 2 339.443 2.455 40 70 EEIBLO CC[N@H+](Cc1ccccn1)[C@H](C)C(=O)N1CC(=O)Nc2ccccc21 ZINC000161084525 206326797 /nfs/dbraw/zinc/32/67/97/206326797.db2.gz ZQTYBYMJQOCDRI-CQSZACIVSA-N 1 2 338.411 2.277 40 70 EEIBLO CC[N@@H+](Cc1ccccn1)[C@H](C)C(=O)N1CC(=O)Nc2ccccc21 ZINC000161084525 206326801 /nfs/dbraw/zinc/32/68/01/206326801.db2.gz ZQTYBYMJQOCDRI-CQSZACIVSA-N 1 2 338.411 2.277 40 70 EEIBLO O=C(NCc1cc(F)ccc1F)N1CC[NH+](Cc2ccccn2)CC1 ZINC000160074821 463317728 /nfs/dbraw/zinc/31/77/28/463317728.db2.gz RJLQLCCXLHWENV-UHFFFAOYSA-N 1 2 346.381 2.387 40 70 EEIBLO Cc1noc(C)c1[C@@H](C)NC(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000160210540 463324260 /nfs/dbraw/zinc/32/42/60/463324260.db2.gz YYQZSPPPNKTPPJ-CYBMUJFWSA-N 1 2 343.431 2.275 40 70 EEIBLO CN(C)c1[nH+]cccc1CNC(=O)N1CCO[C@H](c2ccsc2)C1 ZINC000160254664 529814137 /nfs/dbraw/zinc/81/41/37/529814137.db2.gz HRTDTTSUUJRURY-HNNXBMFYSA-N 1 2 346.456 2.492 40 70 EEIBLO CC(C)c1cc(CNC(=O)N2CC[NH+](Cc3ccccn3)CC2)on1 ZINC000160224969 528042758 /nfs/dbraw/zinc/04/27/58/528042758.db2.gz IPMOMYYMGACGBV-UHFFFAOYSA-N 1 2 343.431 2.220 40 70 EEIBLO CN(C)C(=O)OCC[N@@H+]1CCC[C@H]1c1nnc(-c2ccccc2)[nH]1 ZINC000159550287 463291684 /nfs/dbraw/zinc/29/16/84/463291684.db2.gz HMLZMEYNXVYWCJ-AWEZNQCLSA-N 1 2 329.404 2.307 40 70 EEIBLO CN(C)C(=O)OCC[N@H+]1CCC[C@H]1c1nnc(-c2ccccc2)[nH]1 ZINC000159550287 463291692 /nfs/dbraw/zinc/29/16/92/463291692.db2.gz HMLZMEYNXVYWCJ-AWEZNQCLSA-N 1 2 329.404 2.307 40 70 EEIBLO O=C(Nc1cnn(-c2cccc(C(F)(F)F)c2)c1)[C@@H]1CSC[NH2+]1 ZINC000159996881 534460790 /nfs/dbraw/zinc/46/07/90/534460790.db2.gz YZWGFYUCFXPUDN-LBPRGKRZSA-N 1 2 342.346 2.492 40 70 EEIBLO Cc1noc(C)c1[C@H](C)NC(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000160210672 225361596 /nfs/dbraw/zinc/36/15/96/225361596.db2.gz YYQZSPPPNKTPPJ-ZDUSSCGKSA-N 1 2 343.431 2.275 40 70 EEIBLO Cc1csc([C@H](C)NC(=O)N2CC[NH+](Cc3ccccn3)CC2)n1 ZINC000160002582 225318879 /nfs/dbraw/zinc/31/88/79/225318879.db2.gz FGSQMUQZDSCGFI-AWEZNQCLSA-N 1 2 345.472 2.435 40 70 EEIBLO CN(C)C(=O)OCC[N@@H+]1CCC[C@@H]1c1nnc(-c2ccccc2)[nH]1 ZINC000159550152 463291796 /nfs/dbraw/zinc/29/17/96/463291796.db2.gz HMLZMEYNXVYWCJ-CQSZACIVSA-N 1 2 329.404 2.307 40 70 EEIBLO CN(C)C(=O)OCC[N@H+]1CCC[C@@H]1c1nnc(-c2ccccc2)[nH]1 ZINC000159550152 463291802 /nfs/dbraw/zinc/29/18/02/463291802.db2.gz HMLZMEYNXVYWCJ-CQSZACIVSA-N 1 2 329.404 2.307 40 70 EEIBLO