smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH2+]=C1NC(=[NH2+])N(OCCCOc2ccc([N+](=O)[O-])cc2)C2(CCCCC2)N1 ZINC000072106628 222205733 /nfs/dbraw/zinc/20/57/33/222205733.db2.gz UEKBEHCEGATEOU-UHFFFAOYSA-N 2 1 376.417 1.901 1 5 GDBFMP C[N+](C)(C)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccc(C(N)=[NH2+])cc1)[N@@H+]1CCC[C@@H]21 ZINC000033360043 717120972 /nfs/dbraw/zinc/12/09/72/717120972.db2.gz JCLUABDCGDTVPA-VJANTYMQSA-N 3 1 398.531 1.187 1 5 in-vitro GDBFMP