| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | c2(Br)cc(cc(CNC(c1ccccc1[N+]([O-])=O)=O)c2OC(c3ccc(cc3)OC)=O)Br |
| InChI | InChI | 1.03 | InChI=1S/C22H16Br2N2O6/c1-31-16-8-6-13(7-9-16)22(28)32-20-14(10-15(23)11-18(20)24)12-25-21(27)17-4-2-3-5-19(17)26(29)30/h2-11H,12H2,1H3,(H,25,27) |
| InChIKey | InChI | 1.03 | ROLCPHUGRGJKFB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)C(=O)Oc2c(Br)cc(Br)cc2CNC(=O)c3ccccc3[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)C(=O)Oc2c(Br)cc(Br)cc2CNC(=O)c3ccccc3[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-] |
