種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | N#Cc1cnn2c(nc(nc12)N3CCN(CC)CC3)Nc4ccccc4 |
SMILES_CANONICAL | CACTVS | 3.341 | CCN1CCN(CC1)c2nc(Nc3ccccc3)n4ncc(C#N)c4n2 |
SMILES | CACTVS | 3.341 | CCN1CCN(CC1)c2nc(Nc3ccccc3)n4ncc(C#N)c4n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCN1CCN(CC1)c2nc3c(cnn3c(n2)Nc4ccccc4)C#N |
SMILES | OpenEye OEToolkits | 1.5.0 | CCN1CCN(CC1)c2nc3c(cnn3c(n2)Nc4ccccc4)C#N |
InChI | InChI | 1.03 | InChI=1S/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23) |
InChIKey | InChI | 1.03 | BIFHJPUTQBOBGJ-UHFFFAOYSA-N |