種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C20H24Cl2O4/c1-2-3-8-20(13-6-4-5-7-13)10-12-9-14(26-11-15(23)24)17(21)18(22)16(12)19(20)25/h9,13H,2-8,10-11H2,1H3,(H,23,24)/t20-/m1/s1 |
InChIKey | InChI | 1.03 | YAWWQIFONIPBKT-HXUWFJFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@@]1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3 |
SMILES | CACTVS | 3.385 | CCCC[C]1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC[C@@]1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3 |