種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1ccc(cc1Cl)C(C)(NC(=O)COC)C(=O)Nc1cncc2ccccc21 |
InChI | InChI | 1.06 | InChI=1S/C21H19Cl2N3O3/c1-21(26-19(27)12-29-2,14-7-8-16(22)17(23)9-14)20(28)25-18-11-24-10-13-5-3-4-6-15(13)18/h3-11H,12H2,1-2H3,(H,25,28)(H,26,27)/t21-/m1/s1 |
InChIKey | InChI | 1.06 | MDXYQARUSPNBMR-OAQYLSRUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COCC(=O)N[C@@](C)(C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3 |
SMILES | CACTVS | 3.385 | COCC(=O)N[C](C)(C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)COC |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)COC |