157342
 OpenBabel05082101102D

 35 37  0  0  1  0  0  0  0  0999 V2000
    4.7678   -1.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402   -0.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4670    0.4355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8090    1.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0943    1.0275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8355    1.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5721    2.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2519   -0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024    1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685   -2.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    2.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    0.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    2.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    3.5084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    0.3409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    1.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    2.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511   -0.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -0.6214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604    1.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131    1.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505    0.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668   -0.1653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272   -2.6849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -1.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435   -2.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671   -3.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5936   -3.3746    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 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 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  6  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  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
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  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>
157342

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
286

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMGAAAwAAAAAAAYAAAAAAAAGgAAAAAADwCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyPCPgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]decane-2-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,6R,7S)-2-tricyclo[5.2.1.02,6]decanecarboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (1<I>R</I>,2<I>R</I>,6<I>R</I>,7<I>S</I>)-tricyclo[5.2.1.0<SUP>2,6</SUP>]decane-2-carboxylate

>  <PUBCHEM_IUPAC_NAME>
ethyl (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]decane-2-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]decane-2-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,6R,7S)-tricyclo[5.2.1.02,6]decane-2-carboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20O2/c1-2-15-12(14)13-7-3-4-11(13)9-5-6-10(13)8-9/h9-11H,2-8H2,1H3/t9-,10+,11+,13+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
MGQPKOBPXHENPO-SBFPOUOMSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
208.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
208.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CCCC1C3CCC2C3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@@]12CCC[C@@H]1[C@H]3CC[C@@H]2C3

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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  13  6
4  16  6
5  17  5
6  18  6

$$$$
