smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])NCCC[NH+]1CCOCC1 20102935 169168110 /nfs/dbraw/zinc/16/81/10/169168110.db2.gz UXOUIFWYBYHKQA-UHFFFAOYSA-N 2 2 186.259 -1.018 50 30 in-vitro AAEALP