種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | COC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21 |
InChI | InChI | 1.06 | InChI=1S/C24H24ClN3O4S/c1-32-24(8-9-24)15-33(30,31)28-13-17-6-7-18(25)10-20(17)21(14-28)23(29)27-22-12-26-11-16-4-2-3-5-19(16)22/h2-7,10-12,21H,8-9,13-15H2,1H3,(H,27,29)/t21-/m1/s1 |
InChIKey | InChI | 1.06 | XRLQZDQTHAVICV-OAQYLSRUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COC1(CC1)C[S](=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2 |
SMILES | CACTVS | 3.385 | COC1(CC1)C[S](=O)(=O)N2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl |