54110642
  -OEChem-05132412062D

 18 17  0     1  0  0  0  0  0999 V2000
    5.1350    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  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
  4  9  1  0  0  0  0
  5  8  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
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54110642

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
72.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAIAAgQgAIAAAAAAAAAAAFAAAAAEBAAAAAAQAAFAAAAAAACAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dihydroxy-3-methyl-butanal

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-dihydroxy-3-methylbutanal

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-dihydroxy-3-methylbutanal

> <PUBCHEM_IUPAC_NAME>
2,4-dihydroxy-3-methylbutanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-2,4-bis(oxidanyl)butanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dihydroxy-3-methyl-butyraldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H10O3/c1-4(2-6)5(8)3-7/h3-6,8H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NGVSSTUGOBBIBC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
118.062994177

> <PUBCHEM_MOLECULAR_FORMULA>
C5H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
118.13

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

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
118.062994177

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  1  3
4  7  3

$$$$