| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | Clc3cc(Oc1ccc([N+]([O-])=O)cc1C#N)c(Oc2ccc([N+]([O-])=O)cc2C#N)cc3 |
| InChI | InChI | 1.03 | InChI=1S/C20H9ClN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H |
| InChIKey | InChI | 1.03 | FXXUXJLPGCBXLY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | [O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N |
| SMILES | CACTVS | 3.370 | [O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])Cl |
