種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)COc1cc(c(c(c1)C)Cc2ccc(O)c(c2)Cc3ccccc3)C |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1cc(OCC(O)=O)cc(C)c1Cc2ccc(O)c(Cc3ccccc3)c2 |
SMILES | CACTVS | 3.341 | Cc1cc(OCC(O)=O)cc(C)c1Cc2ccc(O)c(Cc3ccccc3)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc(cc(c1Cc2ccc(c(c2)Cc3ccccc3)O)C)OCC(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc(cc(c1Cc2ccc(c(c2)Cc3ccccc3)O)C)OCC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C24H24O4/c1-16-10-21(28-15-24(26)27)11-17(2)22(16)14-19-8-9-23(25)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,25H,12,14-15H2,1-2H3,(H,26,27) |
InChIKey | InChI | 1.03 | JYHIGYLGYNCMGI-UHFFFAOYSA-N |