112172
 OpenBabel05082101102D

 22 22  0  0  1  0  0  0  0  0999 V2000
    3.7601    1.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.1149    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2601   -1.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -1.0179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -1.7315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -1.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -1.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -2.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -0.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    0.3368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    0.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    1.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    2.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    2.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  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 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  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
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112172

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
191

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAICAAAABACIAoBQAAIACAAgIAAACAFAAEgAABIAAAQAAAAEgAAIAQOIQAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methoxy-3,5-dimethyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methoxy-3,5-dimethyl-1-cyclopent-2-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methoxy-3,5-dimethylcyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_NAME>
2-methoxy-3,5-dimethylcyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-3,5-dimethyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methoxy-3,5-dimethyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12O2/c1-5-4-6(2)8(10-3)7(5)9/h5H,4H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IMXXGEZPPYRXAP-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>
CC1CC(=C(C1=O)OC)C

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <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  8  3

$$$$
