79036
  DSViewer          3D                             0

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.1948    0.8690    0.1665 O   0  0  0  0  0  0  0  0  0  1
    3.6010    1.0894    0.2133 C   0  0  3  0  0  0  0  0  0  2
    4.7036    0.3561   -0.5473 C   0  0  0  0  0  0  0  0  0  3
    4.8331   -1.0923   -0.0336 C   0  0  0  0  0  0  0  0  0  4
    3.5012   -1.8128   -0.0659 C   0  0  0  0  0  0  0  0  0  5
    2.2960    0.3144    0.0919 C   0  0  0  0  0  0  0  0  0  6
    3.5527    2.5663   -0.1951 C   0  0  0  0  0  0  0  0  0  7
    2.3440   -1.1478   -0.0180 C   0  0  0  0  0  0  0  0  0  8
    3.4817   -3.3121   -0.1224 C   0  0  0  0  0  0  0  0  0  9
    4.8425    3.3252   -0.3273 C   0  0  0  0  0  0  0  0  0 10
    2.4083    3.2077   -0.4230 C   0  0  0  0  0  0  0  0  0 11
    3.9224    1.0551    1.2635 H   0  0  0  0  0  0  0  0  0 12
    4.4590    0.3406   -1.6094 H   0  0  0  0  0  0  0  0  0 13
    5.6500    0.8763   -0.3994 H   0  0  0  0  0  0  0  0  0 14
    5.5419   -1.6296   -0.6638 H   0  0  0  0  0  0  0  0  0 15
    5.2005   -1.0728    0.9924 H   0  0  0  0  0  0  0  0  0 16
    1.4094   -1.7069   -0.0616 H   0  0  0  0  0  0  0  0  0 17
    2.4496   -3.6621   -0.1396 H   0  0  0  0  0  0  0  0  0 18
    3.9871   -3.7158    0.7549 H   0  0  0  0  0  0  0  0  0 19
    3.9941   -3.6490   -1.0235 H   0  0  0  0  0  0  0  0  0 20
    4.6312    4.3531   -0.6220 H   0  0  0  0  0  0  0  0  0 21
    5.4673    2.8518   -1.0846 H   0  0  0  0  0  0  0  0  0 22
    5.3660    3.3223    0.6288 H   0  0  0  0  0  0  0  0  0 23
    1.4591    2.6818   -0.3210 H   0  0  0  0  0  0  0  0  0 24
    2.4208    4.2588   -0.7115 H   0  0  0  0  0  0  0  0  0 25
  1  6  2  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  8  2  0  0  0
  5  9  1  0  0  0
  6  8  1  0  0  0
  7 10  1  0  0  0
  7 11  2  0  0  0
  8 17  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79036

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
223

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-isopropenyl-3-methyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-6-(1-methylethenyl)-1-cyclohex-2-enone

> <PUBCHEM_IUPAC_NAME>
3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-6-prop-1-en-2-yl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-isopropenyl-3-methyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
SEZLYIWMVRUIKT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
150.104

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
150.218

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C(CC1)C(=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)C(CC1)C(=C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
13

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  7  3

$$$$
