smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CC[NH2+]Cc1ccccc1[N+](=O)[O-] 37712617 169190273 /nfs/dbraw/zinc/19/02/73/169190273.db2.gz AEVYOOWHCJTENF-UHFFFAOYSA-N 2 2 195.222 0.643 50 5 in-vitro ACBALP