70627
  -OEChem-04252404392D

 16 16  0     0  0  0  0  0  0999 V2000
    4.5981   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70627

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
236

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAACASggAICAAAABgCIAIBSAAIACAAgIAAACABAAEgAAAAAAAAAQAABQAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-dihydroxy-2-methyl-pyran-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dihydroxy-2-methyl-4-pyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5-dihydroxy-2-methylpyran-4-one

> <PUBCHEM_IUPAC_NAME>
3,5-dihydroxy-2-methylpyran-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3,5-bis(oxidanyl)pyran-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dihydroxy-2-methyl-pyran-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6O4/c1-3-5(8)6(9)4(7)2-10-3/h2,7-8H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SSSNQLHKSUJJTE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
142.02660867

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
142.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)C(=CO1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)C(=CO1)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.02660867

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1  10  8
1  5  8
5  6  8
6  7  8
7  8  8
8  10  8

$$$$