86579
 OpenBabel05082101102D

 33 35  0  0  1  0  0  0  0  0999 V2000
    6.8802   -1.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802   -0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813    0.1462    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2401    1.1121    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6086   -0.4459    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2666    0.4938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5035    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3802   -0.3627    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6390    0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802   -1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3802   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    0.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095    1.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241   -0.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    1.1048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    2.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904    2.1867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818   -0.8376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2330    0.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340    1.1918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244   -1.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -1.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    0.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.7113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -2.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879   -2.7053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3802   -2.7147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0002   -2.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3802   -1.4747    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 16  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 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  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
M  END
>  <PUBCHEM_COMPOUND_CID>
86579

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
308

>  <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 propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
propanoic 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 propanoate

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2/c1-2-13(14)15-12-7-8-6-11(12)10-5-3-4-9(8)10/h3-4,8-12H,2,5-7H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BLBJUGKATXCWET-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
206.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC1CC2CC1C3C2C=CC3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)OC1CC2CC1C3C2C=CC3

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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

$$$$
