109263
 OpenBabel05082101102D

 37 38  0  0  1  0  0  0  0  0999 V2000
    3.5698   -2.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915   -0.3609    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8137    1.4537    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4188   -0.9529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6798    1.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905   -0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    2.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153    0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096   -0.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    2.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -1.3977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2614    2.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165    2.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9955   -1.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7844   -1.0475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    0.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -0.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862    2.1509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    2.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    3.2773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901    2.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    1.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6253    0.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8522    0.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053    1.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -1.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -2.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -2.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109263

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
311

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAoBQAAAAAAAgAAAACAEAAAgAABIAAAAAAAAAgAAIAAMIiMCOgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(7-isopropyl-5-methyl-2-bicyclo[2.2.2]oct-4-enyl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]oct-4-enyl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]oct-4-enyl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]oct-4-enyl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]oct-4-enyl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(7-isopropyl-5-methyl-2-bicyclo[2.2.2]oct-4-enyl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O/c1-8(2)12-6-11-7-13(10(4)15)14(12)5-9(11)3/h8,12-14H,5-7H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GNALWRWCIFZYEK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
206.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2CC(C(C1)C(C2)C(=O)C)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2CC(C(C1)C(C2)C(=O)C)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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  6  3
3  9  3
4  11  3

$$$$
