166500
 OpenBabel05082101102D

 37 37  0  0  1  0  0  0  0  0999 V2000
    4.7320    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
166500

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
287

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADwCggAICCAAABACIAgDQCAAAAAAgAAAACAEAAAgAABIAAAACAAAEwAAIAAOIyOCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3,6,6-tetramethyl-1-cyclohex-2-enecarboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate

>  <PUBCHEM_IUPAC_NAME>
ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O2/c1-6-15-12(14)11-10(3)9(2)7-8-13(11,4)5/h11H,6-8H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GUAPMIRFNRZYFI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
210.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1C(=C(CCC1(C)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1C(=C(CCC1(C)C)C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
4  11  3

$$$$
