smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@H]21 ZINC000003831158 561683436 /nfs/dbraw/zinc/68/34/36/561683436.db2.gz JWCSIUVGFCSJCK-OACQNMCBSA-N -2 0 520.480 -1.128 1 0 KAAFRL O=P([O-])([O-])OC1[C@H](OP(=O)([O-])[O-])[C@@H](O)C(OP(=O)([O-])[O-])[C@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000003869680 571684246 /nfs/dbraw/zinc/68/42/46/571684246.db2.gz CIPFCGZLFXVXBG-FTSGZOCFSA-N -8 0 500.072 -3.367 1 0 endogenous,in-man KAAFRL CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(C)C)C(C)C)C(=O)[O-] ZINC000003927079 561686770 /nfs/dbraw/zinc/68/67/70/561686770.db2.gz VFTVZTGHXXZHTG-JVFZSLGPSA-N -2 0 701.775 -2.392 1 0 KAAFRL 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0 513.186 -3.020 1 0 endogenous,in-man KAAFRL Nc1nc(=O)c(N)c(NCC(=O)[C@H](O)[C@@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[nH]1 ZINC000008220285 574412802 /nfs/dbraw/zinc/41/28/02/574412802.db2.gz ZJYBJXKSWQPKFW-NJGYIYPDSA-N -4 0 513.186 -3.020 1 0 endogenous,in-man KAAFRL O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000008551127 560209166 /nfs/dbraw/zinc/20/91/66/560209166.db2.gz DQQDLYVHOTZLOR-YYBJROOBSA-N -2 0 536.276 -4.155 1 0 endogenous,in-vitro KAAFRL C[C@@H]1O[C@@H](O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c3nc(N)[nH]c4=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000008551144 574412854 /nfs/dbraw/zinc/41/28/54/574412854.db2.gz LQEBEXMHBLQMDB-VJDKUWHASA-N -2 0 589.344 -3.189 1 0 endogenous,in-man KAAFRL C[C@@H](C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000008551218 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