種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c3(ccc(C1CN(C)C(C1)=O)c(c2cc(c(cc2)OC)OC)c3)S(N(CC)CC)(=O)=O |
InChI | InChI | 1.03 | InChI=1S/C23H30N2O5S/c1-6-25(7-2)31(27,28)18-9-10-19(17-13-23(26)24(3)15-17)20(14-18)16-8-11-21(29-4)22(12-16)30-5/h8-12,14,17H,6-7,13,15H2,1-5H3/t17-/m1/s1 |
InChIKey | InChI | 1.03 | CZOWHOAXNNGART-QGZVFWFLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)[S](=O)(=O)c1ccc([C@H]2CN(C)C(=O)C2)c(c1)c3ccc(OC)c(OC)c3 |
SMILES | CACTVS | 3.385 | CCN(CC)[S](=O)(=O)c1ccc([CH]2CN(C)C(=O)C2)c(c1)c3ccc(OC)c(OC)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(CC)S(=O)(=O)c1ccc(c(c1)c2ccc(c(c2)OC)OC)[C@@H]3CC(=O)N(C3)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCN(CC)S(=O)(=O)c1ccc(c(c1)c2ccc(c(c2)OC)OC)C3CC(=O)N(C3)C |