種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)c4oc1c(c3c(cc1)ccc2oc(cc23)C(=O)O)c4 |
SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)c1oc2ccc3ccc4oc(cc4c3c2c1)C(O)=O |
SMILES | CACTVS | 3.370 | OC(=O)c1oc2ccc3ccc4oc(cc4c3c2c1)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc2c(cc(o2)C(=O)O)c3c1ccc4c3cc(o4)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.0 | c1cc2c(cc(o2)C(=O)O)c3c1ccc4c3cc(o4)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C16H8O6/c17-15(18)12-5-8-10(21-12)3-1-7-2-4-11-9(14(7)8)6-13(22-11)16(19)20/h1-6H,(H,17,18)(H,19,20) |
InChIKey | InChI | 1.03 | KPCHRAXFURQEBV-UHFFFAOYSA-N |