種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=P(O)(O)OCC(O)COCc4ccc2ccc1cccc3c1c2c4cc3 |
SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H](COCc1ccc2ccc3cccc4ccc1c2c34)CO[P](O)(O)=O |
SMILES | CACTVS | 3.341 | O[CH](COCc1ccc2ccc3cccc4ccc1c2c34)CO[P](O)(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2ccc3ccc(c4c3c2c(c1)cc4)COC[C@@H](COP(=O)(O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2ccc3ccc(c4c3c2c(c1)cc4)COCC(COP(=O)(O)O)O |
InChI | InChI | 1.03 | InChI=1S/C20H19O6P/c21-17(12-26-27(22,23)24)11-25-10-16-7-6-15-5-4-13-2-1-3-14-8-9-18(16)20(15)19(13)14/h1-9,17,21H,10-12H2,(H2,22,23,24)/t17-/m0/s1 |
InChIKey | InChI | 1.03 | JJGYAQIYOOQCJK-KRWDZBQOSA-N |