smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N+](CC)(CC)CCOc1nc(OCC[N+](CC)(CC)CC)nc(OCC[N+](CC)(CC)CC)n1 ZINC000004428790 552460880 /nfs/dbraw/zinc/46/08/80/552460880.db2.gz ABFQCHFYHHKMJJ-UHFFFAOYSA-N 3 0 513.792 3.638 40 5 KHBBRP