smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CCCOCCNCc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000600776824 566365579 /nfs/dbraw/zinc/36/55/79/566365579.db2.gz SEOJMJHGBPWJIF-UHFFFAOYSA-N 1 3 398.257 3.072 10 5 GGBEHO