6453423
 OpenBabel05082101102D

 36 36  0  0  1  0  0  0  0  0999 V2000
    2.8660    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6453423

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
215

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAACIAKBSAAAAAAAgAAAIAAEAAAgAABIAAQAAAAAAgAAAAAEIiMCPAAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,3-dimethylcyclohexyl)pent-4-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(3,3-dimethylcyclohexyl)-4-penten-1-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,3-dimethylcyclohexyl)pent-4-en-1-one

>  <PUBCHEM_IUPAC_NAME>
1-(3,3-dimethylcyclohexyl)pent-4-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,3-dimethylcyclohexyl)pent-4-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,3-dimethylcyclohexyl)pent-4-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O/c1-4-5-8-12(14)11-7-6-9-13(2,3)10-11/h4,11H,1,5-10H2,2-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OHYNEUHOSWPWLZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
194.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC(C1)C(=O)CCC=C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCCC(C1)C(=O)CCC=C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
4  10  3

$$$$
