107068
 OpenBabel05082101102D

 36 38  0  0  1  0  0  0  0  0999 V2000
    6.8802   -0.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802    0.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813    0.5792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2401    1.5451    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6086   -0.0128    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2666    0.9268    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5035    2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3802    0.0704    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6390    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802   -1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3802   -1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802   -2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    0.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095    2.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241   -0.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    1.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    3.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904    2.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2330    0.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340    1.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244   -1.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -1.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    1.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.2783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6902   -2.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3802   -2.2817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0002   -1.6617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3802   -1.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3433   -2.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702   -3.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4172   -2.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107068

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
332

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMEAAAwAAAAAAAQAAAAAAAAGgAAAAAADRSggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAAAIAAQACAAAEgAAIAAOAwPAOgAAAAAAAAABAAAYAADAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
8-tricyclo[5.2.1.02,6]dec-3-enyl 2-methylpropanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic acid 8-tricyclo[5.2.1.02,6]dec-3-enyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
8-tricyclo[5.2.1.0<SUP>2,6</SUP>]dec-3-enyl 2-methylpropanoate

>  <PUBCHEM_IUPAC_NAME>
8-tricyclo[5.2.1.02,6]dec-3-enyl 2-methylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-tricyclo[5.2.1.02,6]dec-3-enyl 2-methylpropanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpropionic acid 8-tricyclo[5.2.1.02,6]dec-3-enyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20O2/c1-8(2)14(15)16-13-7-9-6-12(13)11-5-3-4-10(9)11/h3-4,8-13H,5-7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NOVRMYIRGSLBER-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
220.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)OC1CC2CC1C3C2C=CC3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)OC1CC2CC1C3C2C=CC3

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
8  1  3
3  7  3
4  7  3
5  10  3
6  11  3

$$$$
