smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(=O)NN2CC(=O)[N-]C2=O)cc1 ZINC000012536063 525469647 /nfs/dbraw/zinc/46/96/47/525469647.db2.gz UPSHNFZTKHTGPR-UHFFFAOYSA-N -2 1 449.401 0.601 50 5 ICBAML