smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+](C)(C)CCN(Cc1cccs1)c1cccc[nH+]1 ZINC000022910908 372248580 /nfs/dbraw/zinc/24/85/80/372248580.db2.gz IBNBVTHQCQKWBU-UHFFFAOYSA-N 2 2 276.429 2.856 40 5 in-vitro CFBBLP