108630
 OpenBabel05082101102D

 30 32  0  0  1  0  0  0  0  0999 V2000
    3.7311   -1.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144    1.8563    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8556    0.8904    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1408    1.2381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4829    0.2984    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3778    2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -0.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -1.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4837    2.3543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171    1.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356    1.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984   -0.2353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6956    3.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    2.9309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1073    1.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7082    1.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0596   -0.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8485    0.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    1.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    0.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956   -2.8595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359   -3.4586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350   -2.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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 15  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 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  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
  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
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108630

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
305

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMEAAAwAAAAAAAQAAAAAAAAGgAAAAAADQSAgAACCAAABACIACDSCAAACAAgIAAACAAAAAgAAAIAAQACAAAEgAAIAAOAwPAOgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-tricyclo[5.2.1.02,6]dec-3-enyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 3-tricyclo[5.2.1.02,6]dec-3-enyl ester

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O2/c1-7(13)14-11-5-4-10-8-2-3-9(6-8)12(10)11/h5,8-10,12H,2-4,6H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KARQHHMQOVRDNL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
192.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CCC2C1C3CCC2C3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CCC2C1C3CCC2C3

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
3  8  3
4  9  3
5  10  3
6  11  3

$$$$
