| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(O)CN(C(=O)Cc2cnc(c1ncccc1)cc2)CCN |
| SMILES_CANONICAL | CACTVS | 3.370 | NCCN(CC(O)=O)C(=O)Cc1ccc(nc1)c2ccccn2 |
| SMILES | CACTVS | 3.370 | NCCN(CC(O)=O)C(=O)Cc1ccc(nc1)c2ccccn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccnc(c1)c2ccc(cn2)CC(=O)N(CCN)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccnc(c1)c2ccc(cn2)CC(=O)N(CCN)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H18N4O3/c17-6-8-20(11-16(22)23)15(21)9-12-4-5-14(19-10-12)13-3-1-2-7-18-13/h1-5,7,10H,6,8-9,11,17H2,(H,22,23) |
| InChIKey | InChI | 1.03 | AYWFQSXGKGSEHN-UHFFFAOYSA-N |
