smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-] ZINC000002560997 374247689 /nfs/dbraw/zinc/24/76/89/374247689.db2.gz XIKYNVKEUINBGL-IUCAKERBSA-N -2 3 341.324 -2.170 10 0 EAAEHL N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000002560997 374247684 /nfs/dbraw/zinc/24/76/84/374247684.db2.gz XIKYNVKEUINBGL-IUCAKERBSA-N -2 3 341.324 -2.170 10 0 EAAEHL Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1N ZINC000004095693 560193559 /nfs/dbraw/zinc/19/35/59/560193559.db2.gz WCNLOVDQFDDWLB-QYYRPYCUSA-N -2 3 346.240 -1.897 10 0 in-vitro EAAEHL O=S(=O)([O-])[N-][C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O ZINC000004096205 560193800 /nfs/dbraw/zinc/19/38/00/560193800.db2.gz DQTRACMFIGDHSN-QZABAPFNSA-N -3 3 339.300 -3.994 10 0 in-vitro EAAEHL 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N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000039806640 686421336 /nfs/dbraw/zinc/42/13/36/686421336.db2.gz XIKYNVKEUINBGL-BDAKNGLRSA-N -2 3 341.324 -2.170 10 0 EAAEHL N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000039806642 686421367 /nfs/dbraw/zinc/42/13/67/686421367.db2.gz XIKYNVKEUINBGL-RKDXNWHRSA-N -2 3 341.324 -2.170 10 0 EAAEHL N[C@@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000039806649 686421354 /nfs/dbraw/zinc/42/13/54/686421354.db2.gz XIKYNVKEUINBGL-DTWKUNHWSA-N -2 3 341.324 -2.170 10 0 EAAEHL CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)NCC(=O)[O-] ZINC000039807518 685053796 /nfs/dbraw/zinc/05/37/96/685053796.db2.gz QMOSCLNJVKSHHU-YUMQZZPRSA-N -2 3 335.382 -1.383 10 0 EAAEHL CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000039808817 685052867 /nfs/dbraw/zinc/05/28/67/685052867.db2.gz HZYOWMGWKKRMBZ-BYULHYEWSA-N -3 3 347.324 -2.027 10 0 EAAEHL 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CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-] ZINC000039830023 374424909 /nfs/dbraw/zinc/42/49/09/374424909.db2.gz QXUPRMQJDWJDFR-NRPADANISA-N -2 3 333.341 -2.119 10 0 EAAEHL C[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000039830299 685122586 /nfs/dbraw/zinc/12/25/86/685122586.db2.gz SLHOOKXYTYAJGQ-XVYDVKMFSA-N -2 3 341.324 -2.172 10 0 EAAEHL C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-] ZINC000039830737 685122504 /nfs/dbraw/zinc/12/25/04/685122504.db2.gz BFOYULZBKYOKAN-OLHMAJIHSA-N -3 3 349.296 -3.302 10 0 EAAEHL O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-] ZINC000040165418 574414645 /nfs/dbraw/zinc/41/46/45/574414645.db2.gz PGZVUSPTYXQADT-KQYNXXCUSA-N -3 3 348.208 -2.152 10 0 endogenous,in-man EAAEHL O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1Cl ZINC000058543492 685774422 /nfs/dbraw/zinc/77/44/22/685774422.db2.gz RBQXEHDSKLSKLJ-QYNIQEEDSA-N -3 3 342.628 -1.052 10 0 EAAEHL CNCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)P(=O)([O-])[O-] ZINC000059706050 374296100 /nfs/dbraw/zinc/29/61/00/374296100.db2.gz UUYUMODSYKGCNY-BIIVOSGPSA-N -2 3 338.301 -2.145 10 0 EAAEHL CNCC(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)P(=O)([O-])[O-] ZINC000059706051 374296261 /nfs/dbraw/zinc/29/62/61/374296261.db2.gz UUYUMODSYKGCNY-GJMOJQLCSA-N -2 3 338.301 -2.145 10 0 EAAEHL CNCC(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)P(=O)([O-])[O-] ZINC000059706054 374294913 /nfs/dbraw/zinc/29/49/13/374294913.db2.gz UUYUMODSYKGCNY-XLPZGREQSA-N -2 3 338.301 -2.145 10 0 EAAEHL CNCC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)P(=O)([O-])[O-] ZINC000059706057 374295051 /nfs/dbraw/zinc/29/50/51/374295051.db2.gz UUYUMODSYKGCNY-BWZBUEFSSA-N -2 3 338.301 -2.145 10 0 EAAEHL COCc1cc(N2CCN(CC(=O)[O-])CC2)nc(=N[N+](=O)[O-])[n-]1 ZINC000073685825 685791035 /nfs/dbraw/zinc/79/10/35/685791035.db2.gz CAJJUOWZBKKEOP-UHFFFAOYSA-N -2 3 326.313 -0.567 10 0 EAAEHL 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