smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCCCCCCC[NH2+]CCC[NH3+] ZINC000100016111 567911911 /nfs/dbraw/zinc/91/19/11/567911911.db2.gz UKNVXIMLHBKVAE-UHFFFAOYSA-N 2 0 298.559 5.406 50 30 CKEARP