種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C=CC(=O)NCC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21 |
InChI | InChI | 1.06 | InChI=1S/C23H20ClN3O3/c1-2-21(28)26-14-23(9-10-30-20-8-7-16(24)11-18(20)23)22(29)27-19-13-25-12-15-5-3-4-6-17(15)19/h2-8,11-13H,1,9-10,14H2,(H,26,28)(H,27,29)/t23-/m0/s1 |
InChIKey | InChI | 1.06 | DWQRAXAUIMRQLB-QHCPKHFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc2OCC[C@@](CNC(=O)C=C)(C(=O)Nc3cncc4ccccc34)c2c1 |
SMILES | CACTVS | 3.385 | Clc1ccc2OCC[C](CNC(=O)C=C)(C(=O)Nc3cncc4ccccc34)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | C=CC(=O)NCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |