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+]CCCNC ZINC000100016115 563544385 /nfs/dbraw/zinc/54/43/85/563544385.db2.gz VHZNVMLRHMWTND-UHFFFAOYSA-N 1 3 312.586 5.667 50 30 DKEAHO