種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc3c2c(C1=CCC(C)(C(=O)O)CC1)nn(c2ccc3)C(c4c(cccc4C(F)(F)F)Cl)=O |
InChI | InChI | 1.03 | InChI=1S/C23H17ClF4N2O3/c1-22(21(32)33)10-8-12(9-11-22)19-18-15(25)6-3-7-16(18)30(29-19)20(31)17-13(23(26,27)28)4-2-5-14(17)24/h2-8H,9-11H2,1H3,(H,32,33)/t22-/m1/s1 |
InChIKey | InChI | 1.03 | ICXVPFPYYBKMTL-JOCHJYFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]1(CCC(=CC1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24)C(O)=O |
SMILES | CACTVS | 3.385 | C[C]1(CCC(=CC1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@]1(CCC(=CC1)c2c3c(cccc3F)n(n2)C(=O)c4c(cccc4Cl)C(F)(F)F)C(=O)O |
SMILES | OpenEye OEToolkits | 1.9.2 | CC1(CCC(=CC1)c2c3c(cccc3F)n(n2)C(=O)c4c(cccc4Cl)C(F)(F)F)C(=O)O |