108426
 OpenBabel05082101102D

 48 48  0  0  1  0  0  0  0  0999 V2000
    5.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108426

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
283

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[1,2-dimethyl-3-(2,2,6-trimethylcyclohexyl)propyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [3-methyl-4-(2,2,6-trimethylcyclohexyl)butan-2-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[3-methyl-4-(2,2,6-trimethylcyclohexyl)butan-2-yl] acetate

>  <PUBCHEM_IUPAC_NAME>
[3-methyl-4-(2,2,6-trimethylcyclohexyl)butan-2-yl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-methyl-4-(2,2,6-trimethylcyclohexyl)butan-2-yl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [1,2-dimethyl-3-(2,2,6-trimethylcyclohexyl)propyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H30O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h11-13,15H,7-10H2,1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
URFHDVSDYWQMJU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.3

>  <PUBCHEM_EXACT_MASS>
254.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
254.41

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCC(C1CC(C)C(C)OC(=O)C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCC(C1CC(C)C(C)OC(=O)C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
12  15  3
14  16  3
3  7  3
5  13  3

$$$$
