種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CNC(=O)COCC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21 |
InChI | InChI | 1.06 | InChI=1S/C23H22ClN3O4/c1-25-21(28)13-30-14-23(8-9-31-20-7-6-16(24)10-18(20)23)22(29)27-19-12-26-11-15-4-2-3-5-17(15)19/h2-7,10-12H,8-9,13-14H2,1H3,(H,25,28)(H,27,29)/t23-/m0/s1 |
InChIKey | InChI | 1.06 | ZVIGUBNCYLIRDY-QHCPKHFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)COC[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34 |
SMILES | CACTVS | 3.385 | CNC(=O)COC[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)COCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |