smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c6c(oc(=O)c7c(C)ccc(oc5=O)c76)c34)O[C@H](C)[C@H](O)[C@]2(C)O)O[C@H](C)[C@@H]1O ZINC000004215770 561694403 /nfs/dbraw/zinc/69/44/03/561694403.db2.gz MGQRRMONVLMKJL-KWJIQSIXSA-N 0 3 653.637 1.726 10 5 investigational KDBEHN