| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)N1CCCC(C#N)C1 |
| InChI | InChI | 1.03 | InChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | CDTXEVWHMGPGKZ-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(N1CCC[C@H](C1)C#N)c2cnc(NC3(CC3)c4cncnc4)nc2 |
| SMILES | CACTVS | 3.385 | O=C(N1CCC[CH](C1)C#N)c2cnc(NC3(CC3)c4cncnc4)nc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cnc(n1)NC2(CC2)c3cncnc3)C(=O)N4CCC[C@H](C4)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cnc(n1)NC2(CC2)c3cncnc3)C(=O)N4CCCC(C4)C#N |
