54219268
  CDK     0829231231

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.6500   -0.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -1.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0 
  2  8  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  7  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
M  END
> <ID>
CHEBI:195721

> <NAME>
3-Propyl-1,2-cyclopentanedione

> <STAR>
2

> <IUPAC_NAME>
3-propylcyclopentane-1,2-dione

> <FORMULA>
C8H12O2

> <MASS>
140.182

> <MONOISOTOPIC_MASS>
140.08373

> <CHARGE>
0

> <SMILES>
O=C1C(CCC1=O)CCC

> <INCHI>
InChI=1S/C8H12O2/c1-2-3-6-4-5-7(9)8(6)10/h6H,2-5H2,1H3

> <INCHIKEY>
QBJXYRWUKSOXQY-UHFFFAOYSA-N

$$$$