76622
  CDK     0128212310

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.2886    0.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -1.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0 
  1 10  1  0  0  0  0 
  2  5  1  0  0  0  0 
  2 10  1  0  0  0  0 
  3 11  2  0  0  0  0 
  4  5  2  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  9  1  0  0  0  0 
  6 11  1  0  0  0  0 
  8  9  2  0  0  0  0 
 11 12  1  0  0  0  0 
M  END
> <ID>
CHEBI:167425

> <NAME>
3,4-Methylenedioxyacetophenone

> <STAR>
2

> <IUPAC_NAME>
1-(1,3-benzodioxol-5-yl)ethanone

> <FORMULA>
C9H8O3

> <MASS>
164.160

> <MONOISOTOPIC_MASS>
164.04734

> <CHARGE>
0

> <SMILES>
O1C2=C(OC1)C=CC(=C2)C(=O)C

> <INCHI>
InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3

> <INCHIKEY>
BMHMKWXYXFBWMI-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
3162-29-6

> <CHEMIDPLUS>
3162-29-6

$$$$