62240
 OpenBabel05082101102D

 39 39  0  0  1  0  0  0  0  0999 V2000
    3.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  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  9  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 13  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 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62240

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
221

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwOAPgAAAAAAAAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(1,1-dimethylpropyl)cyclohexyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [2-(2-methylbutan-2-yl)cyclohexyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(2-methylbutan-2-yl)cyclohexyl] acetate

>  <PUBCHEM_IUPAC_NAME>
[2-(2-methylbutan-2-yl)cyclohexyl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(2-methylbutan-2-yl)cyclohexyl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (2-tert-amylcyclohexyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24O2/c1-5-13(3,4)11-8-6-7-9-12(11)15-10(2)14/h11-12H,5-9H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YEVACTAGDANHRH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.1

>  <PUBCHEM_EXACT_MASS>
212.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)C1CCCCC1OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)C1CCCCC1OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
5  1  3
3  4  3

$$$$
