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([N-]c2nnc(-c3nc4ccccc4[n-]3)o2)cc1 ZINC000004531405 400084914 /nfs/dbraw/zinc/08/49/14/400084914.db2.gz DTOYZBOOXGUNLO-UHFFFAOYSA-N -2 3 322.284 3.265 10 5 DGBEHL