smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)CN1CCCC12CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CC2 ZINC001164681774 719704582 /nfs/dbraw/zinc/70/45/82/719704582.db2.gz AIQWWFCVGOANQP-UHFFFAOYSA-N 1 3 418.502 -0.025 20 5 HBBDHO