種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC(C)CC1CN2CCc3cc(OC)c(OC)cc3C2CC1=O |
InChI | InChI | 1.06 | InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1 |
InChIKey | InChI | 1.06 | MKJIEFSOBYUXJB-GDBMZVCRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2CCN3C[C@@H](CC(C)C)C(=O)C[C@@H]3c2cc1OC |
SMILES | CACTVS | 3.385 | COc1cc2CCN3C[CH](CC(C)C)C(=O)C[CH]3c2cc1OC |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H]1CN2CCc3cc(c(cc3[C@H]2CC1=O)OC)OC |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC1CN2CCc3cc(c(cc3C2CC1=O)OC)OC |