種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 11.02 | O=C1NC(=Nc2c1cnn2C(C)C)C4C(C)CN(Cc3ccccc3)C4 |
SMILES_CANONICAL | CACTVS | 3.352 | CC(C)n1ncc2C(=O)NC(=Nc12)[C@@H]3CN(C[C@H]3C)Cc4ccccc4 |
SMILES | CACTVS | 3.352 | CC(C)n1ncc2C(=O)NC(=Nc12)[CH]3CN(C[CH]3C)Cc4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H]1C[N@@](C[C@H]1C2=Nc3c(cnn3C(C)C)C(=O)N2)Cc4ccccc4 |
SMILES | OpenEye OEToolkits | 1.7.0 | CC1CN(CC1C2=Nc3c(cnn3C(C)C)C(=O)N2)Cc4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C20H25N5O/c1-13(2)25-19-16(9-21-25)20(26)23-18(22-19)17-12-24(10-14(17)3)11-15-7-5-4-6-8-15/h4-9,13-14,17H,10-12H2,1-3H3,(H,22,23,26)/t14-,17-/m1/s1 |
InChIKey | InChI | 1.03 | PUGMRQMXTZPAIZ-RHSMWYFYSA-N |