smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CC[NH+](CCCNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CC[NH2+]CC2)CC1 ZINC000020575053 555830094 /nfs/dbraw/zinc/83/00/94/555830094.db2.gz JCQBFTWVSLIIQJ-UHFFFAOYSA-N 2 1 455.563 1.615 50 5 JDBAMP