種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C22H25N3O/c1-21(2)11-15-17(16(26)12-21)22(3,14-7-5-4-6-8-14)18-19(13-9-10-13)24-25-20(18)23-15/h4-8,13H,9-12H2,1-3H3,(H2,23,24,25)/t22-/m1/s1 |
InChIKey | InChI | 1.03 | YKPIWOGXCSQLFH-JOCHJYFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)CC(=O)C2=C(C1)Nc3n[nH]c(C4CC4)c3[C@]2(C)c5ccccc5 |
SMILES | CACTVS | 3.385 | CC1(C)CC(=O)C2=C(C1)Nc3n[nH]c(C4CC4)c3[C]2(C)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C[C@@]1(c2c([nH]nc2NC3=C1C(=O)CC(C3)(C)C)C4CC4)c5ccccc5 |
SMILES | OpenEye OEToolkits | 2.0.5 | CC1(CC2=C(C(=O)C1)C(c3c([nH]nc3N2)C4CC4)(C)c5ccccc5)C |