106917
 OpenBabel05082101102D

 33 33  0  0  1  0  0  0  0  0999 V2000
    2.8660   -0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1830    0.0000 O   0  0  0  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
    5.4641    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.8170    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
    4.5981   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6830    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
    2.0000   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -1.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  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
 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 13  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106917

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
196

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwFAPAAAAAAAAAAAAAAYAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3,3,5-trimethylcyclohexyl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (3,3,5-trimethylcyclohexyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3,3,5-trimethylcyclohexyl) acetate

>  <PUBCHEM_IUPAC_NAME>
(3,3,5-trimethylcyclohexyl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3,3,5-trimethylcyclohexyl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (3,3,5-trimethylcyclohexyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O2/c1-8-5-10(13-9(2)12)7-11(3,4)6-8/h8,10H,5-7H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OIVWFAFCHQDCCG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
184.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
184.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(CC(C1)(C)C)OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(CC(C1)(C)C)OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
7  1  3
5  11  3

$$$$
