smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2c([O-])c(S(=O)(=O)[O-])cc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])cc(S(=O)(=O)[O-])c(O)c21 ZINC000004091258 554473130 /nfs/dbraw/zinc/47/31/30/554473130.db2.gz JJRLFGKLVBSIQX-UHFFFAOYSA-N -3 1 490.336 0.183 50 10 JCCAML