3034895
 OpenBabel05082101102D

 33 35  0  0  1  0  0  0  0  0999 V2000
    3.7311   -1.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    1.1546    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4829    0.5626    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1144    2.1206    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1408    1.5023    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3778    3.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133    1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -0.0474    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1475    1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743    0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -3.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171    1.5687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    0.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4837    2.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356    2.1133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6956    3.6355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    3.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0596    0.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8485    0.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1073    1.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7082    2.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593   -0.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    1.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    0.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466   -3.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387   -2.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   -3.4308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -3.6295    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 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  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 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
  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
 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>
3034895

>  <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>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMEAAAwAAAAAAAQAAAAAAAAGgAAAAAADRSggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgABAIAIQACEAAEgAAIIAOAwPAOgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
propanoic 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 propanoate

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2/c1-2-12(14)15-11-6-5-10-8-3-4-9(7-8)13(10)11/h5-6,8-11,13H,2-4,7H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BALAUIYKESNHDW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
206.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.28

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

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

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

$$$$
