smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc2[nH+]c3ccccc3cc2c1 8579950 169481654 /nfs/dbraw/zinc/48/16/54/169481654.db2.gz DZBUGLKDJFMEHC-UHFFFAOYSA-N 1 2 179.222 3.388 50 5 in-vitro AGBALO