161675
 OpenBabel05082101102D

 35 37  0  0  1  0  0  0  0  0999 V2000
    2.8158   -1.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311   -3.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165    0.5626    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0745    1.5023    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7892    1.1546    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0480    2.1206    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3114    3.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -0.0474    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1882    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4470    1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811    1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693    2.1133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507    1.5687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174    2.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292    3.6355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    3.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -0.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9932    0.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7821    0.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410    1.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6419    2.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    2.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    1.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    0.7413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -0.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -1.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714   -0.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -2.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -3.4308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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 11  1  0  0  0  0
  4 17  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  7  1  0  0  0  0
  6 10  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 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
161675

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
274

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMGAAAwAAAAAAAYAAAAAAAAGgAAAAAADQCggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAOgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20O2/c1-8(14)15-7-11-4-5-12-9-2-3-10(6-9)13(11)12/h9-13H,2-7H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
TXFBASMXWNIAGS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
208.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
208.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC1CCC2C1C3CCC2C3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC1CCC2C1C3CCC2C3

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.14633

>  <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>
3  8  3
4  11  3
5  9  3
6  10  3
8  13  3

$$$$
