smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cn(CC(=O)N(CCNC(=O)OC(C)(C)C)CC(=O)[O-])c(=O)[nH]c1=O ZINC000001536382 206386209 /nfs/dbraw/zinc/38/62/09/206386209.db2.gz WOTJPRVGZZWRGT-UHFFFAOYSA-N -1 0 384.389 -0.717 40 0 GBABRM Cc1c(S(=O)(=O)[N-]c2cnn(C)c2C(=O)NCc2cnn(C)c2)cnn1C ZINC000002804591 212062298 /nfs/dbraw/zinc/06/22/98/212062298.db2.gz YSHOQOBQRJPCRJ-UHFFFAOYSA-N -1 0 392.445 -0.074 40 0 GBABRM CC(=O)Cc1cc(=O)c2c(C)cc([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 ZINC000004097839 560194990 /nfs/dbraw/zinc/19/49/90/560194990.db2.gz HKIKAXXIWJHWLY-ZIIYPAMZSA-N -1 0 394.376 -0.547 40 0 biogenic,in-vitro GBABRM CC1(C)O[C@@H]2[C@@H](O1)[C@@H](C(=O)NCC(=O)[O-])O[C@H]2n1cnc2c1ncnc2N ZINC000005010519 204102185 /nfs/dbraw/zinc/10/21/85/204102185.db2.gz UWWVNSKOMGIPLG-LFNDISMMSA-N -1 0 378.345 -0.973 40 0 GBABRM 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ZINC000324486757 530196785 /nfs/dbraw/zinc/19/67/85/530196785.db2.gz NKVKUNLHOFCSAD-LBPRGKRZSA-N -1 0 377.440 -0.137 40 0 GBABRM CN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C(=O)[O-])CC1 ZINC000324623572 530079150 /nfs/dbraw/zinc/07/91/50/530079150.db2.gz OOQXZXAXELPZTJ-UHFFFAOYSA-N -1 0 377.444 -0.503 40 0 GBABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])[C@H]2CCS(=O)(=O)C2)c(OC)c1 ZINC000327159608 530197409 /nfs/dbraw/zinc/19/74/09/530197409.db2.gz WPLGATPRCFAMHT-JTQLQIEISA-N -1 0 393.439 -0.034 40 0 GBABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])[C@@H]2CCS(=O)(=O)C2)c(OC)c1 ZINC000327159609 530197269 /nfs/dbraw/zinc/19/72/69/530197269.db2.gz WPLGATPRCFAMHT-SNVBAGLBSA-N -1 0 393.439 -0.034 40 0 GBABRM NNc1ccc(C(=O)NCCCC[C@H](NC(=O)NCC(=O)[O-])C(=O)[O-])c[nH+]1 ZINC000390822863 570951891 /nfs/dbraw/zinc/95/18/91/570951891.db2.gz LUYUPUXHCWVXEC-JTQLQIEISA-N -1 0 382.377 -0.896 40 0 GBABRM NNc1ccc(C(=O)NCCCC[C@@H](NC(=O)NCC(=O)[O-])C(=O)[O-])c[nH+]1 ZINC000390822864 570952124 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