種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21 |
InChI | InChI | 1.06 | InChI=1S/C22H23ClN4O3S/c1-3-26(2)31(29,30)27-13-16-8-9-17(23)10-19(16)20(14-27)22(28)25-21-12-24-11-15-6-4-5-7-18(15)21/h4-12,20H,3,13-14H2,1-2H3,(H,25,28)/t20-/m1/s1 |
InChIKey | InChI | 1.06 | PKNUWHGBAIVWIT-HXUWFJFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN(C)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1 |
SMILES | CACTVS | 3.385 | CCN(C)[S](=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(C)S(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CCN(C)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl |