-OEChem-04131210273D

  9  8  0     0  0  0  0  0  0999 V2000
    2.0939   -3.0832   -0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716   -2.6432   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354   -0.6220    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -2.2249   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -0.7397   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -4.5142   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -5.2611   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
589669

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
10016867

> <PUBCHEM_SUBSTANCE_SYNONYM>
141-97-9
InChI=1/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H
butanoic acid, 3-oxo-, ethyl ester
ethyl 3-oxobutanoate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
141-97-9

> <PUBCHEM_XREF_EXT_ID>
10016867

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/10016867

> <PUBCHEM_CID_ASSOCIATIONS>
8868  1

> <PUBCHEM_CONFORMER_ID>
0008FF6500030001

> <PUBCHEM_COORDINATE_TYPE>
2
3
4

$$$$