162406
  -OEChem-04182423532D

 16 15  0     1  0  0  0  0  0999 V2000
    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
    5.1350    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    0.0000 O   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
    3.4030    0.4050    0.0000 C   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
    6.0010   -0.0950    0.0000 C   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
    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
    5.6025   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -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
    7.4040    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 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162406

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
80.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAABEAQAAAAAQAAFIAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,4-trihydroxybutan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,3,4-trihydroxy-2-butanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,4-trihydroxybutan-2-one

> <PUBCHEM_IUPAC_NAME>
1,3,4-trihydroxybutan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3,4-tris(oxidanyl)butan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,4-trihydroxybutan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
UQPHVQVXLPRNCX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2

> <PUBCHEM_EXACT_MASS>
120.04225873

> <PUBCHEM_MOLECULAR_FORMULA>
C4H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
120.10

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

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

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.04225873

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
5  1  3

$$$$