smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1n[n-]c2c([N+](=O)[O-])c(=O)[n-]c(=O)n12 ZINC000001644014 180448028 /nfs/dbraw/zinc/44/80/28/180448028.db2.gz FHSRELNBVHPXCP-UHFFFAOYSA-N -2 1 211.137 -0.248 1 5 BBBFML