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]([NH3+])[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 561694401 /nfs/dbraw/zinc/69/44/01/561694401.db2.gz MGQRRMONVLMKJL-KWJIQSIXSA-N 1 0 653.637 1.726 10 5 investigational KDBERO CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000071788452 553639294 /nfs/dbraw/zinc/63/92/94/553639294.db2.gz XYZOMPCEZFRTOR-OALUTQOASA-N 1 0 564.644 1.337 10 5 KDBERO