-OEChem-03261012003D

  7  6  0     0  0  0  0  0  0999 V2000
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    1.9010    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    1.9285    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.2111    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403    1.2475    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    3.4354    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    1.9832    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
839849

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
20031164

> <PUBCHEM_SUBSTANCE_SYNONYM>
(2E)-2-methylbut-2-enoic acid
2-butenoic acid, 2-methyl-, (2E)-
InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3

> <PUBCHEM_XREF_EXT_ID>
20031164

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/20031164

> <PUBCHEM_CID_ASSOCIATIONS>
125468  1

> <PUBCHEM_CONFORMER_ID>
000CD0A900030001

> <PUBCHEM_COORDINATE_TYPE>
2
3
4

$$$$