7170
  CDK     0602212311

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.7935    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
  2  6  2  0  0  0  0 
  3  9  2  0  0  0  0 
  4  6  1  0  0  0  0 
  4  9  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  7 11  1  0  0  0  0 
  8 12  2  0  0  0  0 
 10 14  1  0  0  0  0 
 11 13  2  0  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:173927

> <NAME>
Ethyl 3-oxo-3-phenylpropanoate

> <STAR>
2

> <SYNONYM>
AF4878000

> <IUPAC_NAME>
ethyl 3-oxo-3-phenylpropanoate

> <FORMULA>
C11H12O3

> <MASS>
192.214

> <MONOISOTOPIC_MASS>
192.07864

> <CHARGE>
0

> <SMILES>
O(C(=O)CC(=O)C1=CC=CC=C1)CC

> <INCHI>
InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

> <INCHIKEY>
GKKZMYDNDDMXSE-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
94-02-0

> <CHEMIDPLUS>
94-02-0

$$$$