smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CON=[N+](O)C(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccccc1)N([O-])N=[O+]C ZINC000100236541 554258629 /nfs/dbraw/zinc/25/86/29/554258629.db2.gz OGAOEHVFVOSDIM-AUYXYSRISA-N 1 3 504.499 1.542 40 30 KDEBHO