| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | C(c1ccccc1OC)(Oc3c(CNC(=O)c2ccccc2[N+]([O-])=O)cc(cc3Br)Br)=O |
| InChI | InChI | 1.03 | InChI=1S/C22H16Br2N2O6/c1-31-19-9-5-3-7-16(19)22(28)32-20-13(10-14(23)11-17(20)24)12-25-21(27)15-6-2-4-8-18(15)26(29)30/h2-11H,12H2,1H3,(H,25,27) |
| InChIKey | InChI | 1.03 | UJZBVAOLSMKIHH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccccc1C(=O)Oc2c(Br)cc(Br)cc2CNC(=O)c3ccccc3[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | COc1ccccc1C(=O)Oc2c(Br)cc(Br)cc2CNC(=O)c3ccccc3[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccccc1C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccccc1C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-] |
