61634
 OpenBabel05082101102D

 19 19  0  0  1  0  0  0  0  0999 V2000
    2.0000    0.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.8649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691    0.0861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9511    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -1.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -0.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -0.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    0.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -1.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -2.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -0.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    0.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    0.9848    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  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  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
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61634

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
142

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEICgAOAAAAAAAAAAAAAAAAAAAAAQAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-dimethylcyclopentane-1,2-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
3,5-dimethylcyclopentane-1,2-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,5-dimethylcyclopentane-1,2-dione

>  <PUBCHEM_IUPAC_NAME>
3,5-dimethylcyclopentane-1,2-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-dimethylcyclopentane-1,2-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dimethylcyclopentane-1,2-quinone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10O2/c1-4-3-5(2)7(9)6(4)8/h4-5H,3H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MIDXCONKKJTLDX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
126.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
126.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(C(=O)C1=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(C(=O)C1=O)C

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
4  8  3
5  9  3

$$$$
