36081
 OpenBabel05082101102D

 36 36  0  0  0  0  0  0  0  0999 V2000
    3.7320   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    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
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.2500    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  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  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 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  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
 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>
36081

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
195

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwNAPgAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-tert-butylcyclohexyl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (4-tert-butylcyclohexyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4-<I>tert</I>-butylcyclohexyl) acetate

>  <PUBCHEM_IUPAC_NAME>
(4-tert-butylcyclohexyl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-tert-butylcyclohexyl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (4-tert-butylcyclohexyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MBZRJSQZCBXRGK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
198.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CCC(CC1)C(C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1CCC(CC1)C(C)(C)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>
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

$$$$
