smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+](C)(C)CCO[P@@](=O)([O-])OCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 ZINC000006068112 717103545 /nfs/dbraw/zinc/10/35/45/717103545.db2.gz QTQKYDHSYAZAJN-UHFFFAOYSA-O 0 0 419.391 2.900 10 50 in-vitro HFGERN