種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2c(cc(\C=C\c1c(cc(B(O)O)cc1)Cl)cc2)C(O)=O |
InChI | InChI | 1.03 | InChI=1S/C15H12BClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,20-21H,(H,18,19)/b5-4+ |
InChIKey | InChI | 1.03 | ZEPBMSWEDHLTGZ-SNAWJCMRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OB(O)c1ccc(/C=C/c2cccc(c2)C(O)=O)c(Cl)c1 |
SMILES | CACTVS | 3.385 | OB(O)c1ccc(C=Cc2cccc(c2)C(O)=O)c(Cl)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | B(c1ccc(c(c1)Cl)/C=C/c2cccc(c2)C(=O)O)(O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | B(c1ccc(c(c1)Cl)C=Cc2cccc(c2)C(=O)O)(O)O |