種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)c3c1c(cc4c(c1c2OCOc2c3)cccc4OC)C(=O)O |
SMILES_CANONICAL | CACTVS | 3.370 | COc1cccc2c1cc(C(O)=O)c3c(cc4OCOc4c23)C(O)=O |
SMILES | CACTVS | 3.370 | COc1cccc2c1cc(C(O)=O)c3c(cc4OCOc4c23)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | COc1cccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.0 | COc1cccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C18H12O7/c1-23-12-4-2-3-8-9(12)5-10(17(19)20)14-11(18(21)22)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)(H,21,22) |
InChIKey | InChI | 1.03 | KTEBZKXXNMHJFH-UHFFFAOYSA-N |