Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)CCCCCCOc1cc2CC(CCCC)(C(=O)c2c(Cl)c1Cl)C1CCCC1 |
InChI | InChI | 1.03 | InChI=1S/C25H34Cl2O4/c1-2-3-13-25(18-10-7-8-11-18)16-17-15-19(22(26)23(27)21(17)24(25)30)31-14-9-5-4-6-12-20(28)29/h15,18H,2-14,16H2,1H3,(H,28,29)/t25-/m0/s1 |
InChIKey | InChI | 1.03 | FIDRMVPJOHBYQH-VWLOTQADSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@]1(Cc2cc(OCCCCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3 |
SMILES | CACTVS | 3.385 | CCCC[C]1(Cc2cc(OCCCCCCC(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)OCCCCCCC(=O)O)C3CCCC3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCCCCC(=O)O)C3CCCC3 |