種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Oc1ccc(cc1)C3CCC2(C(CCC2O)C3)C |
InChI | InChI | 1.03 | InChI=1S/C16H22O2/c1-16-9-8-12(10-13(16)4-7-15(16)18)11-2-5-14(17)6-3-11/h2-3,5-6,12-13,15,17-18H,4,7-10H2,1H3/t12-,13-,15+,16+/m1/s1 |
InChIKey | InChI | 1.03 | CEOUGJNTPKXUFS-VDERGJSUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CC[C@H](C[C@H]1CC[C@@H]2O)c3ccc(O)cc3 |
SMILES | CACTVS | 3.385 | C[C]12CC[CH](C[CH]1CC[CH]2O)c3ccc(O)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@]12CC[C@H](C[C@H]1CC[C@@H]2O)c3ccc(cc3)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC12CCC(CC1CCC2O)c3ccc(cc3)O |