種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | COCCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21 |
InChI | InChI | 1.06 | InChI=1S/C23H25ClN4O4S/c1-27(9-10-32-2)33(30,31)28-14-17-7-8-18(24)11-20(17)21(15-28)23(29)26-22-13-25-12-16-5-3-4-6-19(16)22/h3-8,11-13,21H,9-10,14-15H2,1-2H3,(H,26,29)/t21-/m1/s1 |
InChIKey | InChI | 1.06 | WMOVBRSKQFDZDB-OAQYLSRUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COCCN(C)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1 |
SMILES | CACTVS | 3.385 | COCCN(C)[S](=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(CCOC)S(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CN(CCOC)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl |