種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Brc1ccc(cc1)C(C2=C(O)c3c(OC2=O)cccc3)C(C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@@H](c1ccc(Br)cc1)C2=C(O)c3ccccc3OC2=O |
SMILES | CACTVS | 3.341 | CC(C)[CH](c1ccc(Br)cc1)C2=C(O)c3ccccc3OC2=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](c1ccc(cc1)Br)C2=C(c3ccccc3OC2=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(c1ccc(cc1)Br)C2=C(c3ccccc3OC2=O)O |
InChI | InChI | 1.03 | InChI=1S/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3/t16-/m0/s1 |
InChIKey | InChI | 1.03 | KGDWLSFLMSFPSU-INIZCTEOSA-N |