118201
 OpenBabel05082101102D

 32 32  0  0  0  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
    3.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5000    0.0000 C   0  0  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
    4.7320   -1.0000    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   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.5000    0.0000 C   0  0  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
    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
    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
    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
    3.8660   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -2.3100    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
    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 13  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118201

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
295

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgCggAICCAAABACIAiDSCAAAAAAgAAAICAEAAEgIBBIAIQACEAAEgAAIoQKIAAALAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6,6-trimethyl-1-cyclohexa-1,3-dienecarboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate

>  <PUBCHEM_IUPAC_NAME>
ethyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h6-7H,5,8H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KYEZYLFPHRVFBF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
194.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(C=CCC1(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(C=CCC1(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.13068

>  <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

$$$$
