| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C18H17N7O2/c19-8-7-11-3-5-12(6-4-11)25-15-14(23-18(25)27)10-21-17(24-15)22-13-2-1-9-20-16(13)26/h1-2,9-12H,3-7H2,(H,23,27)/b22-13+/t11-,12- |
| InChIKey | InChI | 1.03 | JCBSNZZSUFHWSE-UGHOIBRWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1Nc2cnc(N=C3C=CC=NC3=O)nc2N1[C@@H]4CC[C@H](CC4)CC#N |
| SMILES | CACTVS | 3.385 | O=C1Nc2cnc(N=C3C=CC=NC3=O)nc2N1[CH]4CC[CH](CC4)CC#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1c2c(nc(n1)/N=C/3\C=CC=NC3=O)N(C(=O)N2)C4CCC(CC4)CC#N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1c2c(nc(n1)N=C3C=CC=NC3=O)N(C(=O)N2)C4CCC(CC4)CC#N |
