種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1ccc(cc1Cl)C(OCCOC)C(=O)Nc1cncc2ccccc21 |
InChI | InChI | 1.06 | InChI=1S/C20H18Cl2N2O3/c1-26-8-9-27-19(13-6-7-16(21)17(22)10-13)20(25)24-18-12-23-11-14-4-2-3-5-15(14)18/h2-7,10-12,19H,8-9H2,1H3,(H,24,25)/t19-/m1/s1 |
InChIKey | InChI | 1.06 | NBMMVUFIILVGST-LJQANCHMSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COCCO[C@@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3 |
SMILES | CACTVS | 3.385 | COCCO[CH](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COCCO[C@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3 |
SMILES | OpenEye OEToolkits | 2.0.7 | COCCOC(c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3 |