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[NH+]2CCOCC[NH+](Cc3ccc([N+](=O)[O-])cc3)CCOCC2)cc1 ZINC000004257038 569461480 /nfs/dbraw/zinc/46/14/80/569461480.db2.gz IMMZWSVMUMZQDX-UHFFFAOYSA-N 2 2 444.488 2.854 50 5 IFBALP