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SMILES: CC1=C(C(=O)CC1)Br Canonical SMILES: BrC1=C(C)CCC1=O InChI: InChI=1S/C6H7BrO/c1-4-2-3-5(8)6(4)7/h2-3H2,1H3 InChIKey: MXQAQVMJIDGQDO-UHFFFAOYSA-N
CBID:150444 http://www.chembase.cn/molecule-150444.html