種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C |
InChI | InChI | 1.06 | InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 |
InChIKey | InChI | 1.06 | BXNANOICGRISHX-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCO[P](=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C |
SMILES | CACTVS | 3.385 | CCO[P](=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(=C2C)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(=C2C)Cl |