種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)c1c(cc(OC)c(c1O)C\C=C(/C)C)CCc2ccccc2 |
SMILES_CANONICAL | CACTVS | 3.370 | COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1CC=C(C)C |
SMILES | CACTVS | 3.370 | COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1CC=C(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(=CCc1c(cc(c(c1O)C(=O)O)CCc2ccccc2)OC)C |
SMILES | OpenEye OEToolkits | 1.7.0 | CC(=CCc1c(cc(c(c1O)C(=O)O)CCc2ccccc2)OC)C |
InChI | InChI | 1.03 | InChI=1S/C21H24O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24) |
InChIKey | InChI | 1.03 | CTNFTPUIYFUXBE-UHFFFAOYSA-N |