種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | OCCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21 |
InChI | InChI | 1.06 | InChI=1S/C22H23ClN4O4S/c1-26(8-9-28)32(30,31)27-13-16-6-7-17(23)10-19(16)20(14-27)22(29)25-21-12-24-11-15-4-2-3-5-18(15)21/h2-7,10-12,20,28H,8-9,13-14H2,1H3,(H,25,29)/t20-/m1/s1 |
InChIKey | InChI | 1.06 | RGTAJMPNICITLK-HXUWFJFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(CCO)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1 |
SMILES | CACTVS | 3.385 | CN(CCO)[S](=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(CCO)S(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CN(CCO)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl |