smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1nn(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c(=O)c2c(N)scc21 ZINC000044387464 563172389 /nfs/dbraw/zinc/17/23/89/563172389.db2.gz OBLPMIOAEQMPMT-UHFFFAOYSA-N 0 0 463.415 2.435 1 70 JEIFRN