smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)S[C@H]([C@H](NC(=O)[C@H](N)c2ccc(O)cc2)C(=O)[O-])N[C@H]1C(=O)[O-] ZINC000005963857 560203943 /nfs/dbraw/zinc/20/39/43/560203943.db2.gz LHHKJQFIKHAUIA-MPPDQPJWSA-N -2 1 383.426 -0.144 50 0 in-vitro GBAAML CN1CCN(C(=O)[C@H]2C[C@H](C(=O)[O-])CN(C(=O)c3ncccc3[O-])C2)CC1 ZINC000072161558 222215208 /nfs/dbraw/zinc/21/52/08/222215208.db2.gz GZSNMJNTOZCAIS-STQMWFEESA-N -2 1 376.413 -0.276 50 0 GBAAML CC1(C)S[C@H]([C@@H](NC(=O)[C@H](N)c2ccc(O)cc2)C(=O)[O-])N[C@H]1C(=O)[O-] ZINC000077271558 208037274 /nfs/dbraw/zinc/03/72/74/208037274.db2.gz LHHKJQFIKHAUIA-HNCHTBHHSA-N -2 1 383.426 -0.144 50 0 in-vitro GBAAML CC1(C)S[C@@H]([C@H](NC(=O)[C@H](N)c2ccc(O)cc2)C(=O)[O-])N[C@H]1C(=O)[O-] ZINC000095698950 939032154 /nfs/dbraw/zinc/03/21/54/939032154.db2.gz LHHKJQFIKHAUIA-BLFANLJRSA-N -2 1 383.426 -0.144 50 0 GBAAML CC1(C)S[C@@H]([C@@H](NC(=O)[C@H](N)c2ccc(O)cc2)C(=O)[O-])N[C@H]1C(=O)[O-] ZINC000095698951 939032163 /nfs/dbraw/zinc/03/21/63/939032163.db2.gz LHHKJQFIKHAUIA-DCQANWLSSA-N -2 1 383.426 -0.144 50 0 GBAAML O=C([O-])CC[C@@H]1C[N@@H+](Cc2cc(=O)n3nc[n-]c3n2)CC[C@@H]1N1CCOCC1 ZINC000102685731 570291426 /nfs/dbraw/zinc/29/14/26/570291426.db2.gz CZBUSADLQLECRU-HIFRSBDPSA-N -2 1 390.444 -0.195 50 0 GBAAML CC1(C)S[C@H]([C@H](NC(=O)[C@@H](N)c2ccc(O)cc2)C(=O)[O-])N[C@@H]1C(=O)[O-] ZINC000334162241 206254964 /nfs/dbraw/zinc/25/49/64/206254964.db2.gz LHHKJQFIKHAUIA-MEWQQHAOSA-N -2 1 383.426 -0.144 50 0 GBAAML