種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | OC(CN1CCN(CC1)CC(=O)Nc1c(C)cccc1C)COc1ccccc1OC |
InChI | InChI | 1.06 | InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/t20-/m1/s1 |
InChIKey | InChI | 1.06 | XKLMZUWKNUAPSZ-HXUWFJFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccccc1OC[C@H](O)CN2CCN(CC2)CC(=O)Nc3c(C)cccc3C |
SMILES | CACTVS | 3.385 | COc1ccccc1OC[CH](O)CN2CCN(CC2)CC(=O)Nc3c(C)cccc3C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1NC(=O)CN2CCN(CC2)C[C@H](COc3ccccc3OC)O)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1NC(=O)CN2CCN(CC2)CC(COc3ccccc3OC)O)C |