528707
 OpenBabel05082101102D

 22 22  0  0  1  0  0  0  0  0999 V2000
    3.7601    1.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -1.0199    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2601   -1.0199    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691   -0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -0.9229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -0.9229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463   -2.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123   -2.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494   -1.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -1.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -2.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -0.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    0.4318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    0.8298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    1.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  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>
528707

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
203

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQSAgAACAAAAAgCIAoBQAAIAAAAgIAAACAFAAEgAABIAAAAAQAAEgAAIAQOIQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-3,4,5-trimethyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-3,4,5-trimethyl-1-cyclopent-2-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-3,4,5-trimethylcyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-3,4,5-trimethylcyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4,5-trimethyl-2-oxidanyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-3,4,5-trimethyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12O2/c1-4-5(2)7(9)8(10)6(4)3/h4-5,10H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RMXYMRMUZJILGN-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>
CC1C(C(=O)C(=C1C)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(=O)C(=C1C)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>
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>
3  8  3
4  9  3

$$$$
