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(=O)[O-])cc(S(=O)(=O)N[N-]C(=O)c2cnccn2)c1C ZINC000022411889 957157179 /nfs/dbraw/zinc/15/71/79/957157179.db2.gz NXBKNYVHYJKGLD-UHFFFAOYSA-N -2 2 350.356 0.415 50 50 FCGALL