種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=S(=O)(c1ccccc1)N(CC(C)C)CC3CNCC3COCc2ccccc2 |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CN(C[C@H]1CNC[C@@H]1COCc2ccccc2)[S](=O)(=O)c3ccccc3 |
SMILES | CACTVS | 3.341 | CC(C)CN(C[CH]1CNC[CH]1COCc2ccccc2)[S](=O)(=O)c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CN(C[C@H]1CNC[C@@H]1COCc2ccccc2)S(=O)(=O)c3ccccc3 |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CN(CC1CNCC1COCc2ccccc2)S(=O)(=O)c3ccccc3 |
InChI | InChI | 1.03 | InChI=1S/C23H32N2O3S/c1-19(2)15-25(29(26,27)23-11-7-4-8-12-23)16-21-13-24-14-22(21)18-28-17-20-9-5-3-6-10-20/h3-12,19,21-22,24H,13-18H2,1-2H3/t21-,22-/m1/s1 |
InChIKey | InChI | 1.03 | DGURGFSAQIBQCO-FGZHOGPDSA-N |