| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=[N+](c1c(nnc1)C2=CN3C(N=C2)=C(Br)C(=O)N3)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C9H5BrN6O3/c10-6-8-11-1-4(3-15(8)14-9(6)17)7-5(16(18)19)2-12-13-7/h1-3H,(H,12,13)(H,14,17) |
| InChIKey | InChI | 1.03 | GPUSMPJXAIFKFV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [O-][N+](=O)c1c[nH]nc1C2=CN3NC(=O)C(=C3N=C2)Br |
| SMILES | CACTVS | 3.385 | [O-][N+](=O)c1c[nH]nc1C2=CN3NC(=O)C(=C3N=C2)Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1c(c(n[nH]1)C2=CN3C(=C(C(=O)N3)Br)N=C2)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1c(c(n[nH]1)C2=CN3C(=C(C(=O)N3)Br)N=C2)[N+](=O)[O-] |
