種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc4ccc(OC(=O)N(C)C3CCC(c1ccc(cc1)CN2CCCCC2)CC3)cc4 |
SMILES_CANONICAL | CACTVS | 3.341 | CN([C@H]1CC[C@@H](CC1)c2ccc(CN3CCCCC3)cc2)C(=O)Oc4ccc(Cl)cc4 |
SMILES | CACTVS | 3.341 | CN([CH]1CC[CH](CC1)c2ccc(CN3CCCCC3)cc2)C(=O)Oc4ccc(Cl)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(C1CCC(CC1)c2ccc(cc2)CN3CCCCC3)C(=O)Oc4ccc(cc4)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | CN(C1CCC(CC1)c2ccc(cc2)CN3CCCCC3)C(=O)Oc4ccc(cc4)Cl |
InChI | InChI | 1.03 | InChI=1S/C26H33ClN2O2/c1-28(26(30)31-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29-17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3/t22-,24- |
InChIKey | InChI | 1.03 | AMKFOVYTEUFMCU-HCGLCNNCSA-N |