smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc(Oc2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1C(=O)[O-] ZINC000012504111 581101405 /nfs/dbraw/zinc/10/14/05/581101405.db2.gz NAQUAVBNIYTIIS-UHFFFAOYSA-N -2 0 422.349 4.036 1 5 in-vivo HIBFRL