smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(C[N+]2(CCC[N+]3(Cc4ccc([N+](=O)[O-])cc4)CCCC3)CCCC2)cc1 ZINC000005030684 527354140 /nfs/dbraw/zinc/35/41/40/527354140.db2.gz JKGZMRFVGSJLSK-UHFFFAOYSA-N 2 0 454.571 4.815 50 5 JJBARP