-OEChem-12071011242D

  7  6  0     0  0  0  0  0  0999 V2000
  179.0000 1027.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  210.0000 1009.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  197.0000 1058.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  161.0000  996.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  148.0000 1045.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  117.0000 1028.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   86.0000 1046.0000    0.0000 H   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  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_SUBSTANCE_ID>
49759541

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
20107078

> <PUBCHEM_SUBSTANCE_SYNONYM>
InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-

> <PUBCHEM_XREF_EXT_ID>
20107078

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/20107078

> <PUBCHEM_CID_ASSOCIATIONS>
3717105  1
11668  2

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$