種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC1(C)CN(CCC1N)C(=O)C12CC3CC(CC(C)(C3)C1)(C2)c1ccccc1 |
InChI | InChI | 1.06 | InChI=1S/C25H36N2O/c1-22(2)17-27(10-9-20(22)26)21(28)25-13-18-11-23(3,15-25)14-24(12-18,16-25)19-7-5-4-6-8-19/h4-8,18,20H,9-17,26H2,1-3H3/t18-,20-,23+,24+,25-/m0/s1 |
InChIKey | InChI | 1.06 | MDGUXHPSSZLCCE-COQNEITCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)CN(CC[C@@H]1N)C(=O)[C@@]23C[C@H]4C[C@@](C)(C2)C[C@](C4)(C3)c5ccccc5 |
SMILES | CACTVS | 3.385 | CC1(C)CN(CC[CH]1N)C(=O)[C]23C[CH]4C[C](C)(C2)C[C](C4)(C3)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@]12C[C@H]3C[C@@](C1)(C[C@](C3)(C2)C(=O)N4CC[C@@H](C(C4)(C)C)N)c5ccccc5 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CN(CCC1N)C(=O)C23CC4CC(C2)(CC(C4)(C3)c5ccccc5)C)C |