16249
  -OEChem-05231320512D

 18 18  0     0  0  0  0  0  0999 V2000
    3.8660   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16249

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
164

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAACASAgAACCAAABAAIAACQCAAAAAAAAAAAAAEAAAAQAAQIAAAiAAABIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethyl-1,3-dioxane-4,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethyl-1,3-dioxane-4,6-dione

> <PUBCHEM_IUPAC_NAME>
2,2-dimethyl-1,3-dioxane-4,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethyl-1,3-dioxane-4,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethyl-1,3-dioxane-4,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O4/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GXHFUVWIGNLZSC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
144.042259

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
144.12532

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(OC(=O)CC(=O)O1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(OC(=O)CC(=O)O1)C

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.042259

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$