種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1cc(ccc1CC(=O)O)c2ccc(cc2C)C(c3ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(c3)C)(CC)CC |
InChI | InChI | 1.03 | InChI=1S/C32H31F7O3/c1-5-29(6-2,24-10-9-21(19(3)15-24)13-14-30(42,31(34,35)36)32(37,38)39)25-11-12-26(20(4)16-25)22-7-8-23(18-28(40)41)27(33)17-22/h7-17,42H,5-6,18H2,1-4H3,(H,40,41)/b14-13+ |
InChIKey | InChI | 1.03 | URXAORZDUZDLDK-BUHFOSPRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(CC)(c1ccc(\C=C\C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c2ccc(c(C)c2)c3ccc(CC(O)=O)c(F)c3 |
SMILES | CACTVS | 3.385 | CCC(CC)(c1ccc(C=CC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c2ccc(c(C)c2)c3ccc(CC(O)=O)c(F)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(CC)(c1ccc(c(c1)C)/C=C/C(C(F)(F)F)(C(F)(F)F)O)c2ccc(c(c2)C)c3ccc(c(c3)F)CC(=O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CCC(CC)(c1ccc(c(c1)C)C=CC(C(F)(F)F)(C(F)(F)F)O)c2ccc(c(c2)C)c3ccc(c(c3)F)CC(=O)O |