| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | N#Cc1ccc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)cn1 |
| InChI | InChI | 1.06 | InChI=1S/C13H7ClN4O3/c14-12-4-3-10(18(20)21)5-11(12)13(19)17-9-2-1-8(6-15)16-7-9/h1-5,7H,(H,17,19) |
| InChIKey | InChI | 1.06 | GGFOYRUYCGALNH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc(nc2)C#N |
| SMILES | CACTVS | 3.385 | [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc(nc2)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccc(nc2)C#N)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccc(nc2)C#N)Cl |
