533979
  -OEChem-05251322422D

 24 22  0     1  0  0  0  0  0999 V2000
    2.2690    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    5.7400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    6.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    6.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
533979

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
43.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAAgQgAIAAAAAAAAAAAFAAAABEAQAAAAAQAAAIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <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-bis(oxidanyl)propanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-dihydroxypropionaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C3H6O3/c2*4-1-3(6)2-5/h2*1,3,5-6H,2H2

> <PUBCHEM_IUPAC_INCHIKEY>
NGNVWCSFFIVLAR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
180.063388

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
180.15588

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

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

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.063388

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  3
8  2  3

$$$$