種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(OC)CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21 |
InChI | InChI | 1.06 | InChI=1S/C23H23ClN4O5S/c1-27(14-22(29)33-2)34(31,32)28-12-16-7-8-17(24)9-19(16)20(13-28)23(30)26-21-11-25-10-15-5-3-4-6-18(15)21/h3-11,20H,12-14H2,1-2H3,(H,26,30)/t20-/m1/s1 |
InChIKey | InChI | 1.06 | GLLFHKJANJSNEG-HXUWFJFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)CN(C)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1 |
SMILES | CACTVS | 3.385 | COC(=O)CN(C)[S](=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(CC(=O)OC)S(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CN(CC(=O)OC)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl |