smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(N)=C1C2=O ZINC000077271336 569705255 /nfs/dbraw/zinc/70/52/55/569705255.db2.gz MTKKGPNRTNKQIP-KVUCHLLUSA-N -1 3 456.499 -0.413 10 30 in-vitro JBEEHM CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(N)=C1C2=O ZINC000077271336 569705254 /nfs/dbraw/zinc/70/52/54/569705254.db2.gz MTKKGPNRTNKQIP-KVUCHLLUSA-N -1 3 456.499 -0.413 10 30 in-vitro JBEEHM