smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cc(O)cc(Nc2ccc([NH+]3CCCCC3)cc2)c1 ZINC001201221982 1048223662 /nfs/dbraw/zinc/22/36/62/1048223662.db2.gz HJCYSUPYZWXRPZ-UHFFFAOYSA-N -1 2 313.357 4.034 20 5 DIBDLM