114535
 OpenBabel05082101102D

 19 19  0  0  1  0  0  0  0  0999 V2000
    4.5032    1.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.3184    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0032   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -1.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -1.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    0.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    0.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -1.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  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>
114535

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
149

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIigCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h5H,2-4H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RRVYBPVLSILURP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.5

>  <PUBCHEM_EXACT_MASS>
126.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
126.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CCC(=O)C1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1CCC(=O)C1=O

>  <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>
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  6  3

$$$$
