smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc([O-])c(CNC[C@H](O)CO)c1 ZINC000083370059 384766851 /nfs/dbraw/zinc/76/68/51/384766851.db2.gz ZPNQLGQSUBQJJJ-VIFPVBQESA-N -1 3 242.231 -0.257 20 10 BBCDHM O=[N+]([O-])c1ccc([O-])c(CNC[C@@H](O)CO)c1 ZINC000083370060 384765003 /nfs/dbraw/zinc/76/50/03/384765003.db2.gz ZPNQLGQSUBQJJJ-SECBINFHSA-N -1 3 242.231 -0.257 20 10 BBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(N)=O)c1 ZINC000095724981 525221001 /nfs/dbraw/zinc/22/10/01/525221001.db2.gz UNDBCCLPINBEPC-UHFFFAOYSA-N -1 3 230.245 -0.137 20 10 BBCDHM NC(=O)CNC(=O)c1cccc(O)c1[O-] ZINC000126193409 590246712 /nfs/dbraw/zinc/24/67/12/590246712.db2.gz AJLWUSXRZXDJGJ-UHFFFAOYSA-N -1 3 210.189 -0.687 20 10 BBCDHM O=C(c1cccc(O)c1[O-])N1CCNC(=O)C1 ZINC000126195307 387678017 /nfs/dbraw/zinc/67/80/17/387678017.db2.gz PBVBXBGXCHLOCG-UHFFFAOYSA-N -1 3 236.227 -0.330 20 10 BBCDHM CN(C)C(=O)CNC(=O)c1cccc(O)c1[O-] ZINC000126248691 172369154 /nfs/dbraw/zinc/36/91/54/172369154.db2.gz NHGMHRFUDKQQKH-UHFFFAOYSA-N -1 3 238.243 -0.084 20 10 BBCDHM CNC(=O)CN(C)C(=O)c1cccc(O)c1[O-] ZINC000126251091 173267985 /nfs/dbraw/zinc/26/79/85/173267985.db2.gz RSZCXYHRJMKTHY-UHFFFAOYSA-N -1 3 238.243 -0.084 20 10 BBCDHM CC(=O)NCCNC(=O)c1cccc(O)c1[O-] ZINC000126260000 188330394 /nfs/dbraw/zinc/33/03/94/188330394.db2.gz XEROQCGPMCPLKY-UHFFFAOYSA-N -1 3 238.243 -0.036 20 10 BBCDHM CCNC(=O)CNC(=O)c1cccc(O)c1[O-] ZINC000126261742 590261899 /nfs/dbraw/zinc/26/18/99/590261899.db2.gz WBKZLKPCIUUQRS-UHFFFAOYSA-N -1 3 238.243 -0.036 20 10 BBCDHM CNC(=O)[C@H](C)NC(=O)c1cccc(O)c1[O-] ZINC000126296927 173302604 /nfs/dbraw/zinc/30/26/04/173302604.db2.gz NLPLAEBMRZHYDV-LURJTMIESA-N -1 3 238.243 -0.038 20 10 BBCDHM CNC(=O)[C@@H](C)NC(=O)c1cccc(O)c1[O-] ZINC000126297155 590271234 /nfs/dbraw/zinc/27/12/34/590271234.db2.gz NLPLAEBMRZHYDV-ZCFIWIBFSA-N -1 3 238.243 -0.038 20 10 BBCDHM CNC(=O)CCNC(=O)c1cccc(O)c1[O-] ZINC000126361287 173259500 /nfs/dbraw/zinc/25/95/00/173259500.db2.gz BTMXJTYINBDKCR-UHFFFAOYSA-N -1 3 238.243 -0.036 20 10 BBCDHM NC(=O)OCCNC(=O)c1cccc(O)c1[O-] ZINC000126520984 590330762 /nfs/dbraw/zinc/33/07/62/590330762.db2.gz QAHRLBRUNILLHA-UHFFFAOYSA-N -1 3 240.215 -0.077 20 10 BBCDHM COC[C@H](O)CNC(=O)c1cccc(O)c1[O-] ZINC000126621294 387692199 /nfs/dbraw/zinc/69/21/99/387692199.db2.gz SORZOEOXASDBHV-SSDOTTSWSA-N -1 3 241.243 -0.165 20 10 BBCDHM COC[C@@H](O)CNC(=O)c1cccc(O)c1[O-] ZINC000126621517 387691084 /nfs/dbraw/zinc/69/10/84/387691084.db2.gz SORZOEOXASDBHV-ZETCQYMHSA-N -1 3 241.243 -0.165 20 10 BBCDHM C[C@](O)(CO)CNC(=O)c1cccc(O)c1[O-] ZINC000126631531 590377755 /nfs/dbraw/zinc/37/77/55/590377755.db2.gz GXWOAZCUWVRYIT-LLVKDONJSA-N -1 3 241.243 -0.429 20 10 BBCDHM C[C@@](O)(CO)CNC(=O)c1cccc(O)c1[O-] ZINC000126631734 590378023 /nfs/dbraw/zinc/37/80/23/590378023.db2.gz GXWOAZCUWVRYIT-NSHDSACASA-N -1 3 241.243 -0.429 20 10 BBCDHM CNC(=O)CNC(=O)c1cccc(O)c1[O-] ZINC000163270585 636346194 /nfs/dbraw/zinc/34/61/94/636346194.db2.gz KGEPFCQPIVQNTE-UHFFFAOYSA-N -1 3 224.216 -0.426 20 10 BBCDHM CN(CC(N)=O)C(=O)c1cccc(O)c1[O-] ZINC000163270707 636346856 /nfs/dbraw/zinc/34/68/56/636346856.db2.gz DYDBXGOOQCEGKK-UHFFFAOYSA-N -1 3 224.216 -0.345 20 10 BBCDHM C[C@H](NC(=O)c1cccc(O)c1[O-])C(N)=O ZINC000163271206 636346695 /nfs/dbraw/zinc/34/66/95/636346695.db2.gz FVXZZOIZFAOHAM-YFKPBYRVSA-N -1 3 224.216 -0.299 20 10 BBCDHM C[C@@H](NC(=O)c1cccc(O)c1[O-])C(N)=O ZINC000163271322 636346078 /nfs/dbraw/zinc/34/60/78/636346078.db2.gz FVXZZOIZFAOHAM-RXMQYKEDSA-N -1 3 224.216 -0.299 20 10 BBCDHM NC(=O)CCNC(=O)c1cccc(O)c1[O-] ZINC000163271600 636352447 /nfs/dbraw/zinc/35/24/47/636352447.db2.gz GWWHJFQKFODCFJ-UHFFFAOYSA-N -1 3 224.216 -0.297 20 10 BBCDHM O=C(c1cccc(O)c1[O-])N1CC(O)C1 ZINC000163282060 388261123 /nfs/dbraw/zinc/26/11/23/388261123.db2.gz QABQCILDVJOPEP-UHFFFAOYSA-N -1 3 209.201 -0.086 20 10 BBCDHM O=C(NC(CO)CO)c1cccc(O)c1[O-] ZINC000163282798 182088000 /nfs/dbraw/zinc/08/80/00/182088000.db2.gz FRLVMFQCSYAXFA-UHFFFAOYSA-N -1 3 227.216 -0.819 20 10 BBCDHM CNC(=O)CNC(=O)c1ccc(C)c(O)c1[O-] ZINC000177669275 173276582 /nfs/dbraw/zinc/27/65/82/173276582.db2.gz WUQXLDSHAGEDJD-UHFFFAOYSA-N -1 3 238.243 -0.118 20 10 BBCDHM O=C(N[C@@H]1CNC(=O)C1)c1cccc(O)c1[O-] ZINC000229417277 640954805 /nfs/dbraw/zinc/95/48/05/640954805.db2.gz ZOVQZPUUUSRAEK-LURJTMIESA-N -1 3 236.227 -0.284 20 10 BBCDHM O=C(N[C@H]1CNC(=O)C1)c1cccc(O)c1[O-] ZINC000229417286 635471336 /nfs/dbraw/zinc/47/13/36/635471336.db2.gz ZOVQZPUUUSRAEK-ZCFIWIBFSA-N -1 3 236.227 -0.284 20 10 BBCDHM COC[C@H](CO)NC(=O)c1cccc(O)c1[O-] ZINC000234766452 174569468 /nfs/dbraw/zinc/56/94/68/174569468.db2.gz GDBRHYACZUEYSB-ZETCQYMHSA-N -1 3 241.243 -0.165 20 10 BBCDHM COC[C@@H](CO)NC(=O)c1cccc(O)c1[O-] ZINC000234852008 386108438 /nfs/dbraw/zinc/10/84/38/386108438.db2.gz GDBRHYACZUEYSB-SSDOTTSWSA-N -1 3 241.243 -0.165 20 10 BBCDHM O=C(c1cccc(O)c1[O-])N1C[C@H](O)[C@@H](O)C1 ZINC000236575016 632999903 /nfs/dbraw/zinc/99/99/03/632999903.db2.gz QFXXQWSVPXMXQT-IUCAKERBSA-N -1 3 239.227 -0.725 20 10 BBCDHM Cc1ccc(C(=O)N(C)CC(N)=O)c([O-])c1O ZINC000272873764 178375803 /nfs/dbraw/zinc/37/58/03/178375803.db2.gz WQPUPSYPQCUMGE-UHFFFAOYSA-N -1 3 238.243 -0.036 20 10 BBCDHM O=C(N[C@@H]1COC[C@H]1O)c1cccc(O)c1[O-] ZINC000296756118 364785490 /nfs/dbraw/zinc/78/54/90/364785490.db2.gz BOHAEXUCPQCUTL-VXNVDRBHSA-N -1 3 239.227 -0.413 20 10 BBCDHM O=C(N[C@H]1COC[C@H]1O)c1cccc(O)c1[O-] ZINC000323028168 636893656 /nfs/dbraw/zinc/89/36/56/636893656.db2.gz BOHAEXUCPQCUTL-IONNQARKSA-N -1 3 239.227 -0.413 20 10 BBCDHM O=C(NCCn1ncnn1)c1cccc(O)c1[O-] ZINC000379903232 712622635 /nfs/dbraw/zinc/62/26/35/712622635.db2.gz IEGOFTBTEHSCRX-UHFFFAOYSA-N -1 3 249.230 -0.486 20 10 BBCDHM C[C@@H](O)[C@@H](CO)NC(=O)c1cccc(O)c1[O-] ZINC000387493987 711799898 /nfs/dbraw/zinc/79/98/98/711799898.db2.gz ZXPUYAPSMTZQFE-HTRCEHHLSA-N -1 3 241.243 -0.431 20 10 BBCDHM Cn1nnnc1CNC(=O)c1cccc(O)c1[O-] ZINC000389415512 711078140 /nfs/dbraw/zinc/07/81/40/711078140.db2.gz UIUUFGOBLBNMLD-UHFFFAOYSA-N -1 3 249.230 -0.449 20 10 BBCDHM Cn1nnc(CNC(=O)c2cccc(O)c2[O-])n1 ZINC000398167001 711403191 /nfs/dbraw/zinc/40/31/91/711403191.db2.gz SHLPNNXIKUDESS-UHFFFAOYSA-N -1 3 249.230 -0.449 20 10 BBCDHM NC(=O)NC(=O)COC(=O)c1cc([O-])cs1 ZINC000731909815 584931073 /nfs/dbraw/zinc/93/10/73/584931073.db2.gz LGBFBBIIDFJXDU-UHFFFAOYSA-N -1 3 244.228 -0.195 20 10 BBCDHM CNC(=O)CNC(=O)c1cc([O-])cs1 ZINC000732258216 584935631 /nfs/dbraw/zinc/93/56/31/584935631.db2.gz JGUBMWUJEDLMDP-UHFFFAOYSA-N -1 3 214.246 -0.071 20 10 BBCDHM O=C(NCCn1ncnn1)c1cc([O-])cs1 ZINC000754476183 585284996 /nfs/dbraw/zinc/28/49/96/585284996.db2.gz JIYPRFJNQKRPBJ-UHFFFAOYSA-N -1 3 239.260 -0.130 20 10 BBCDHM COC[C@H](NC(=O)c1cc([O-])cs1)C(N)=O ZINC000760886507 585400828 /nfs/dbraw/zinc/40/08/28/585400828.db2.gz AVJQKLVCEXHFOP-LURJTMIESA-N -1 3 244.272 -0.316 20 10 BBCDHM 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