751
  -OEChem-05302104122D

 12 11  0     1  0  0  0  0  0999 V2000
    3.7320   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
751

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
43.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAAgQgAIAAAAAAAAAAAFAAAABEAQAAAAAQAAAIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dihydroxypropanal

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-dihydroxypropanal

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

> <PUBCHEM_IUPAC_INCHIKEY>
MNQZXJOMYWMBOU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.6

> <PUBCHEM_EXACT_MASS>
90.031694049

> <PUBCHEM_MOLECULAR_FORMULA>
C3H6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
90.08

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

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
90.031694049

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  1  3

$$$$
