種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(c1ccccc1C)N1CCN(CC1)c1cc2cnnc(N)c2cc1 |
InChI | InChI | 1.06 | InChI=1S/C20H21N5O/c1-14-4-2-3-5-17(14)20(26)25-10-8-24(9-11-25)16-6-7-18-15(12-16)13-22-23-19(18)21/h2-7,12-13H,8-11H2,1H3,(H2,21,23) |
InChIKey | InChI | 1.06 | COJCNHAXOZJCNU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(N)nncc4c3 |
SMILES | CACTVS | 3.385 | Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(N)nncc4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(c3)cnnc4N |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(c3)cnnc4N |