smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Br)s1 ZINC000013267476 560213761 /nfs/dbraw/zinc/21/37/61/560213761.db2.gz IXCUPGWXLSPDDS-UHFFFAOYSA-N -1 2 396.671 3.663 10 0 in-vitro GHAELM