| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O=C(c4cccc(c1cnc2ccc(nn12)NCC3CC3)c4)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)c1cccc(c1)c2cnc3ccc(NCC4CC4)nn23 |
| SMILES | CACTVS | 3.341 | CC(=O)c1cccc(c1)c2cnc3ccc(NCC4CC4)nn23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)c1cccc(c1)c2cnc3n2nc(cc3)NCC4CC4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)c1cccc(c1)c2cnc3n2nc(cc3)NCC4CC4 |
| InChI | InChI | 1.03 | InChI=1S/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21) |
| InChIKey | InChI | 1.03 | IVUBNTNWKIPCPS-UHFFFAOYSA-N |
