-OEChem-10051111223D

  3  2  0     0  0  0  0  0  0999 V2000
    0.0175   -1.1399   -0.0042 N   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
   -0.0179    1.4678    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
589859

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
10017065

> <PUBCHEM_SUBSTANCE_SYNONYM>
75-05-8
Acetonitrile
InChI=1/C2H3N/c1-2-3/h1H

> <PUBCHEM_GENERIC_REGISTRY_NAME>
75-05-8

> <PUBCHEM_XREF_EXT_ID>
10017065

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/10017065

> <PUBCHEM_CID_ASSOCIATIONS>
6342  1

> <PUBCHEM_CONFORMER_ID>
0009002300030001

> <PUBCHEM_COORDINATE_TYPE>
2
3
4

$$$$