| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C3c1c(nc(nc1N)OC2CCCCC2C)N(C=C3)CC#N |
| InChI | InChI | 1.03 | InChI=1S/C16H19N5O2/c1-10-4-2-3-5-12(10)23-16-19-14(18)13-11(22)6-8-21(9-7-17)15(13)20-16/h6,8,10,12H,2-5,9H2,1H3,(H2,18,19,20)/t10-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | MZUFVSMPTFUMGZ-PWSUYJOCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H]1CCCC[C@@H]1Oc2nc(N)c3C(=O)C=CN(CC#N)c3n2 |
| SMILES | CACTVS | 3.370 | C[CH]1CCCC[CH]1Oc2nc(N)c3C(=O)C=CN(CC#N)c3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1CCCC[C@@H]1Oc2nc(c3c(n2)N(C=CC3=O)CC#N)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1CCCCC1Oc2nc(c3c(n2)N(C=CC3=O)CC#N)N |
