118292
 OpenBabel05082101102D

 40 40  0  0  0  0  0  0  0  0999 V2000
    4.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  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
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118292

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
280

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSggAICAAAABACIAIBSAAAACAAgAAAAAAEAAAgAABIAAQACAAAEgAAAAAGIzOAPgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1-ethoxyvinyl)-3,3,5,5-tetramethyl-cyclohexanone

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(1-ethoxyethenyl)-3,3,5,5-tetramethyl-1-cyclohexanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one

>  <PUBCHEM_IUPAC_NAME>
4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1-ethoxyethenyl)-3,3,5,5-tetramethyl-cyclohexan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1-ethoxyvinyl)-3,3,5,5-tetramethyl-cyclohexanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24O2/c1-7-16-10(2)12-13(3,4)8-11(15)9-14(12,5)6/h12H,2,7-9H2,1,3-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YLNYLLVKHRZLGO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
224.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=C)C1C(CC(=O)CC1(C)C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=C)C1C(CC(=O)CC1(C)C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
