44153588
 OpenBabel05082101102D

 36 38  0  0  1  0  0  0  0  0999 V2000
    3.7311   -0.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    1.6544    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4829    1.0623    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1144    2.6203    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1408    2.0020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3778    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    0.4524    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1475    1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743    1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -2.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171    2.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    0.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4837    3.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356    2.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6956    4.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    3.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0596    0.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8485    0.9678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1073    1.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7082    2.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593    0.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    0.7969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466   -2.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -2.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -2.7313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -3.6235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -4.2226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -3.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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  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 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  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
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  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 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  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>
44153588

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
321

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMEAAAwAAAAAAAQAAAAAAAAGgAAAAAADRSggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgABBIAIQACEAAEgAAIIAOAwPAOgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-tricyclo[5.2.1.02,6]dec-4-enyl butanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
butanoic acid 3-tricyclo[5.2.1.02,6]dec-4-enyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-tricyclo[5.2.1.0<SUP>2,6</SUP>]dec-4-enyl butanoate

>  <PUBCHEM_IUPAC_NAME>
3-tricyclo[5.2.1.02,6]dec-4-enyl butanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-tricyclo[5.2.1.02,6]dec-4-enyl butanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyric acid 3-tricyclo[5.2.1.02,6]dec-4-enyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20O2/c1-2-3-13(15)16-12-7-6-11-9-4-5-10(8-9)14(11)12/h6-7,9-12,14H,2-5,8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KLEHDRXJJZQKPQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
220.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)OC1C=CC2C1C3CCC2C3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)OC1C=CC2C1C3CCC2C3

>  <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>
10  1  3
3  8  3
4  10  3
5  9  3
6  11  3

$$$$
