105664
 OpenBabel05082101102D

 40 40  0  0  1  0  0  0  0  0999 V2000
    5.4641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  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
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
105664

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
230

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAIAAAACAAAAAAAAAAAAAAAAAAQAAIAAAAgAAAEAAAEAAGAwOAPgAAAAAAAAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-tert-butylcyclohexyl) ethyl carbonate

>  <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid (2-tert-butylcyclohexyl) ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2-<I>tert</I>-butylcyclohexyl) ethyl carbonate

>  <PUBCHEM_IUPAC_NAME>
(2-tert-butylcyclohexyl) ethyl carbonate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-tert-butylcyclohexyl) ethyl carbonate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid (2-tert-butylcyclohexyl) ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24O3/c1-5-15-12(14)16-11-9-7-6-8-10(11)13(2,3)4/h10-11H,5-9H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZHWLEUGSDGROJS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.3

>  <PUBCHEM_EXACT_MASS>
228.172545

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H24O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
228.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)OC1CCCCC1C(C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)OC1CCCCC1C(C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.172545

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
6  1  3
4  5  3

$$$$
