85724
 OpenBabel05082101102D

 32 34  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
    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
    4.9813    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
    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
    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
    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
    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
    2.3152    1.0751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624    0.5633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251   -0.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -1.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8433   -2.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6902   -2.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9172   -1.7847    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  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85724

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
261

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMGAAAwAAAAAAAYAAAAAAAAGgAAAAAADRSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAOgAAAAAAAAABAAAYAADAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
8-tricyclo[5.2.1.02,6]decanyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 8-tricyclo[5.2.1.02,6]decanyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
8-tricyclo[5.2.1.0<SUP>2,6</SUP>]decanyl acetate

>  <PUBCHEM_IUPAC_NAME>
8-tricyclo[5.2.1.02,6]decanyl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-tricyclo[5.2.1.02,6]decanyl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid 8-tricyclo[5.2.1.02,6]decanyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O2/c1-7(13)14-12-6-8-5-11(12)10-4-2-3-9(8)10/h8-12H,2-6H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YKFHIJHJBUDXFP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
194.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CC2CC1C3C2CCC3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1CC2CC1C3C2CCC3

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

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

$$$$
