smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c(F)cc(Br)cc1S(=O)(=O)[N-]CCn1cc(C#N)c(=O)[n-]c1=O ZINC001561764559 1073370861 /nfs/dbraw/zinc/37/08/61/1073370861.db2.gz BQTBKGVOMGCJDF-UHFFFAOYSA-N -2 3 447.242 0.709 20 30 ICEDHL