| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(N4CCCC(n1c2c3ccnc3ncc2nc1)C4)CC#N |
| InChI | InChI | 1.03 | InChI=1S/C16H16N6O/c17-5-3-14(23)21-7-1-2-11(9-21)22-10-20-13-8-19-16-12(15(13)22)4-6-18-16/h4,6,8,10-11H,1-3,7,9H2,(H,18,19)/t11-/m1/s1 |
| InChIKey | InChI | 1.03 | XTKGOBBIBUQFHY-LLVKDONJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O=C(CC#N)N1CCC[C@H](C1)n2cnc3cnc4[nH]ccc4c23 |
| SMILES | CACTVS | 3.370 | O=C(CC#N)N1CCC[CH](C1)n2cnc3cnc4[nH]ccc4c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1c[nH]c2c1c3c(cn2)ncn3[C@@H]4CCCN(C4)C(=O)CC#N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1c[nH]c2c1c3c(cn2)ncn3C4CCCN(C4)C(=O)CC#N |
