smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)c([N+](=O)[O-])c2)CC1 ZINC000016189182 436086910 /nfs/dbraw/zinc/08/69/10/436086910.db2.gz XYNVWARMMIIGKV-UHFFFAOYSA-N 2 2 347.419 0.734 40 5 ECBBLP