| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C16H20N4O3/c1-19(2)11-3-6-13(7-4-11)23-16-14-9-12(20(21)22)5-8-15(14)17-10-18-16/h5,8-11,13H,3-4,6-7H2,1-2H3/t11-,13- |
| InChIKey | InChI | 1.03 | UCYLWJABRYZSHN-AULYBMBSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)[C@H]1CC[C@@H](CC1)Oc2ncnc3ccc(cc23)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | CN(C)[CH]1CC[CH](CC1)Oc2ncnc3ccc(cc23)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN(C)C1CCC(CC1)Oc2c3cc(ccc3ncn2)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN(C)C1CCC(CC1)Oc2c3cc(ccc3ncn2)[N+](=O)[O-] |
