-OEChem-10311114433D

  5  4  0     0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -0.7569    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.3245    0.0093 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
   -1.2438   -2.0855    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
589277

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
10016438

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,3-butadiene, 2-methyl-
78-79-5
InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H
isoprene

> <PUBCHEM_GENERIC_REGISTRY_NAME>
78-79-5

> <PUBCHEM_XREF_EXT_ID>
10016438

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/10016438

> <PUBCHEM_CID_ASSOCIATIONS>
6557  1

> <PUBCHEM_CONFORMER_ID>
0008FDDD00030001

> <PUBCHEM_COORDINATE_TYPE>
2
3
4

$$$$