Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C12H6BrN5O4S/c13-11-16-17-12(23-11)15-10(20)7(5-14)3-6-1-2-9(19)8(4-6)18(21)22/h1-4,19H,(H,15,17,20)/b7-3+ |
InChIKey | InChI | 1.03 | PPZONJBKAANLPU-XVNBXDOJSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(\C=C(/C#N)C(=O)Nc2sc(Br)nn2)cc1[N+]([O-])=O |
SMILES | CACTVS | 3.385 | Oc1ccc(C=C(C#N)C(=O)Nc2sc(Br)nn2)cc1[N+]([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1/C=C(\C#N)/C(=O)Nc2nnc(s2)Br)[N+](=O)[O-])O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C=C(C#N)C(=O)Nc2nnc(s2)Br)[N+](=O)[O-])O |