| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccc(cn1)C#N)c1cc(ccc1Cl)[N+]([O-])=O |
| InChI | InChI | 1.06 | InChI=1S/C13H7ClN4O3/c14-11-3-2-9(18(20)21)5-10(11)13(19)17-12-4-1-8(6-15)7-16-12/h1-5,7H,(H,16,17,19) |
| InChIKey | InChI | 1.06 | WLQNMMZWQLFUOW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc(cn2)C#N |
| SMILES | CACTVS | 3.385 | [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc(cn2)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccc(cn2)C#N)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccc(cn2)C#N)Cl |
