Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CCCCC1(C(c2c(C1)cc(c(c2Cl)Cl)OCCCC(=O)O)=O)C3CCCC3 |
InChI | InChI | 1.03 | InChI=1S/C22H28Cl2O4/c1-2-3-10-22(15-7-4-5-8-15)13-14-12-16(28-11-6-9-17(25)26)19(23)20(24)18(14)21(22)27/h12,15H,2-11,13H2,1H3,(H,25,26)/t22-/m0/s1 |
InChIKey | InChI | 1.03 | KHKGTPJPBOQECW-QFIPXVFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@]1(Cc2cc(OCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3 |
SMILES | CACTVS | 3.385 | CCCC[C]1(Cc2cc(OCCCC(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)OCCCC(=O)O)C3CCCC3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCC(=O)O)C3CCCC3 |