smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)c([O-])c(C(=O)C=C([O-])c2ccc([N+](=O)[O-])cc2)c1 ZINC000101459138 431984835 /nfs/dbraw/zinc/98/48/35/431984835.db2.gz SHKVMPHQZSYHPL-UHFFFAOYSA-N -2 3 313.309 3.373 50 5 DGBAHL