751
  -OEChem-02210611172D

 12 11  0     1  0  0  0  0  0999 V2000
    5.1350    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
751

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACgFAgAAAACgAACAAAQCAAIAAACgAAAAABAAQAAEAEAAAAAAAQAAEAAAAEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dihydroxypropanal

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-dihydroxypropanal

> <PUBCHEM_IUPAC_NAME>
2,3-dihydroxypropanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dihydroxypropanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-dihydroxypropanal

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2

> <PUBCHEM_CACTVS_XLOGP>
-1.014

> <PUBCHEM_OPENEYE_MF>
C3H6O3

> <PUBCHEM_OPENEYE_MW>
90.0779

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.53

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_SUBSTANCE_ID>
5231

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C02154

> <PUBCHEM_SUBSTANCE_SYNONYM>
2,3-Dihydroxypropanal
2,3-Dihydroxypropionaldehyde
367-47-5
Aldotriose
C02154
Glyceraldehyde
Glycerose

> <PUBCHEM_GENERIC_REGISTRY_NAME>
367-47-5

> <PUBCHEM_XREF_EXT_ID>
C02154

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C02154

> <PUBCHEM_CID_ASSOCIATIONS>
751  1

> <PUBCHEM_BONDANNOTATIONS>
3  4  3

$$$$