61209
  -OEChem-11232504152D

 16 16  0     1  0  0  0  0  0999 V2000
    3.7601    1.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.3184    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2601   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -0.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -1.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -1.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.5803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61209

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
137

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEICgAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylcyclopentane-1,2-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-methylcyclopentane-1,2-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methylcyclopentane-1,2-dione

> <PUBCHEM_IUPAC_NAME>
3-methylcyclopentane-1,2-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylcyclopentane-1,2-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylcyclopentane-1,2-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OACYKCIZDVVNJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
112.052429494

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
112.13

> <PUBCHEM_SMILES>
CC1CCC(=O)C1=O

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1CCC(=O)C1=O

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.052429494

> <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>
3  8  3

$$$$
