65427
 OpenBabel05082101102D

 22 22  0  0  1  0  0  0  0  0999 V2000
    3.7601    1.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.5631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2601   -0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -1.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -0.4662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -1.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -0.6920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -0.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -1.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -2.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454   -2.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117    0.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    0.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    1.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    2.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  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  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65427

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
191

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQSAgAACAAAAAgCIAoBQAAIAAAAgIAAACAFAAEgAABIAAAAAQAAEgAAIAQOIQAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-ethyl-2-hydroxy-3-methyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-ethyl-2-hydroxy-3-methyl-1-cyclopent-2-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-ethyl-2-hydroxy-3-methylcyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_NAME>
5-ethyl-2-hydroxy-3-methylcyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethyl-3-methyl-2-oxidanyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethyl-2-hydroxy-3-methyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12O2/c1-3-6-4-5(2)7(9)8(6)10/h6,9H,3-4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ARHWUYVUNJLMRR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
140.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CC(=C(C1=O)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1CC(=C(C1=O)O)C

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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  5  3

$$$$
