smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c(=O)[nH]c(NCC[NH+]2CCOCC2)c([N+](=O)[O-])c1=O ZINC000019800879 373489632 /nfs/dbraw/zinc/48/96/32/373489632.db2.gz QBXHDWCSWDCDAK-UHFFFAOYSA-N 1 2 299.287 -1.274 50 5 CABALO