91339
 OpenBabel05082101102D

 36 36  0  0  1  0  0  0  0  0999 V2000
    3.7320   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9641    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    2.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    2.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  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
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91339

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
208

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwOAPAAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,3-dimethylcyclohexyl)ethyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 1-(3,3-dimethylcyclohexyl)ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,3-dimethylcyclohexyl)ethyl acetate

>  <PUBCHEM_IUPAC_NAME>
1-(3,3-dimethylcyclohexyl)ethyl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,3-dimethylcyclohexyl)ethyl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid 1-(3,3-dimethylcyclohexyl)ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-9(14-10(2)13)11-6-5-7-12(3,4)8-11/h9,11H,5-8H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YWVSYRJWCROMKO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
198.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCCC(C1)(C)C)OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1CCCC(C1)(C)C)OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
4  7  3
9  12  3

$$$$
