-OEChem-06111213163D

  5  4  0     0  0  0  0  0  0999 V2000
    1.0191    2.1207    0.0037 O   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
   -0.0184    1.5028    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070   -0.5316    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862   -2.0615    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
588068

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
10008865

> <PUBCHEM_SUBSTANCE_SYNONYM>
123-72-8
BUTANAL   N-BUTYRALDEHYDE
InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H
butanal
butyraldehyde

> <PUBCHEM_GENERIC_REGISTRY_NAME>
123-72-8

> <PUBCHEM_XREF_EXT_ID>
10008865

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/10008865

> <PUBCHEM_CID_ASSOCIATIONS>
261  1

> <PUBCHEM_CONFORMER_ID>
0008F92400030001

> <PUBCHEM_COORDINATE_TYPE>
2
3
4

$$$$