種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C23H27N3O3/c1-15-11-22(28-4)16(2)10-19(15)13-24-14-21(18-8-6-5-7-9-18)25-23(27)20-12-17(3)29-26-20/h5-12,21,24H,13-14H2,1-4H3,(H,25,27)/t21-/m1/s1 |
InChIKey | InChI | 1.03 | JWARISOWNKYPRB-OAQYLSRUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(C)c(CNC[C@@H](NC(=O)c2cc(C)on2)c3ccccc3)cc1C |
SMILES | CACTVS | 3.385 | COc1cc(C)c(CNC[CH](NC(=O)c2cc(C)on2)c3ccccc3)cc1C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1cc(c(cc1OC)C)CNC[C@H](c2ccccc2)NC(=O)c3cc(on3)C |
SMILES | OpenEye OEToolkits | 2.0.4 | Cc1cc(c(cc1OC)C)CNCC(c2ccccc2)NC(=O)c3cc(on3)C |