種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CN(C)C1CCN(C1)c1cc(nc2ccnn12)c1ccccc1 |
InChI | InChI | 1.03 | InChI=1S/C18H21N5/c1-21(2)15-9-11-22(13-15)18-12-16(14-6-4-3-5-7-14)20-17-8-10-19-23(17)18/h3-8,10,12,15H,9,11,13H2,1-2H3/t15-/m1/s1 |
InChIKey | InChI | 1.03 | XKBSPAZCFAIBJL-OAHLLOKOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(C)[C@@H]1CCN(C1)c2cc(nc3ccnn23)c4ccccc4 |
SMILES | CACTVS | 3.385 | CN(C)[CH]1CCN(C1)c2cc(nc3ccnn23)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)[C@@H]1CCN(C1)c2cc(nc3n2ncc3)c4ccccc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)C1CCN(C1)c2cc(nc3n2ncc3)c4ccccc4 |