111376
 OpenBabel05082101102D

 42 43  0  0  1  0  0  0  0  0999 V2000
    6.5179   -1.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.7685    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9272    0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016   -0.1975    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9733   -0.9921    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2238    1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -1.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3921    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504   -0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -1.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    2.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5166   -1.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0612   -2.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    0.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    0.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.2717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   -1.0514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747   -1.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -1.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    0.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    1.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881   -0.8828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029   -0.0813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.0642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    0.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    1.5339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    2.0616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    1.3613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669   -1.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378   -2.4355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717   -2.1646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    3.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038    2.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873   -1.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -1.1743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -2.9548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3989   -3.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812   -2.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  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
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111376

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
292

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAYAAAAAAAAGgAAAAAAD0SggAICAAAABACAAgBCAAAAAAAgAAAAAAAAAAgAAAIAAQACAAAEwAAAAAGAwPAPgAAAAAAAAADAAAQAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethoxy-2,6,6-trimethyl-9-methylene-bicyclo[3.3.1]nonane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethoxy-2,6,6-trimethyl-9-methylenebicyclo[3.3.1]nonane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethoxy-2,6,6-trimethyl-9-methylidenebicyclo[3.3.1]nonane

>  <PUBCHEM_IUPAC_NAME>
2-ethoxy-2,6,6-trimethyl-9-methylidenebicyclo[3.3.1]nonane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethoxy-2,6,6-trimethyl-9-methylidene-bicyclo[3.3.1]nonane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethoxy-2,6,6-trimethyl-9-methylene-bicyclo[3.3.1]nonane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-6-16-15(5)10-8-12-11(2)13(15)7-9-14(12,3)4/h12-13H,2,6-10H2,1,3-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LUNAXRIJWWBQTE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1(CCC2C(=C)C1CCC2(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1(CCC2C(=C)C1CCC2(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
2  9  3
4  8  3
5  13  3

$$$$
