種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Oc1ccc(cc1)/C(c2ccc(O)cc2)=C3/CC(CCC3)c4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C25H24O2/c26-23-13-9-19(10-14-23)25(20-11-15-24(27)16-12-20)22-8-4-7-21(17-22)18-5-2-1-3-6-18/h1-3,5-6,9-16,21,26-27H,4,7-8,17H2/t21-/m1/s1 |
InChIKey | InChI | 1.03 | VCHVPGQUQBYGKQ-OAQYLSRUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(cc1)C(=C2CCC[C@H](C2)c3ccccc3)c4ccc(O)cc4 |
SMILES | CACTVS | 3.385 | Oc1ccc(cc1)C(=C2CCC[CH](C2)c3ccccc3)c4ccc(O)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)[C@@H]2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2 |
SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2 |