種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | OC4c3c(cc1c(ccc2ccccc12)c3)CC(O)C4O |
SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1Cc2cc3c(ccc4ccccc34)cc2[C@H](O)[C@H]1O |
SMILES | CACTVS | 3.341 | O[CH]1Cc2cc3c(ccc4ccccc34)cc2[CH](O)[CH]1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)ccc3c2cc4c(c3)[C@@H]([C@H]([C@H](C4)O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)ccc3c2cc4c(c3)C(C(C(C4)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C18H16O3/c19-16-9-12-8-14-11(7-15(12)17(20)18(16)21)6-5-10-3-1-2-4-13(10)14/h1-8,16-21H,9H2/t16-,17-,18-/m0/s1 |
InChIKey | InChI | 1.03 | PJLYABOZZKPPFO-BZSNNMDCSA-N |