12082921
 OpenBabel05082101102D

 31 31  0  0  1  0  0  0  0  0999 V2000
    4.7320    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320   -0.7500    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
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7500    0.0000 C   0  0  0  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
    4.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.1940    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
    3.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    0.2869    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
    4.1120    2.2500    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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12082921

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
228

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADwCAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2,6,6-trimethylcyclohex-3-ene-1-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6,6-trimethyl-1-cyclohex-3-enecarboxylic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2,6,6-trimethylcyclohex-3-ene-1-carboxylate

>  <PUBCHEM_IUPAC_NAME>
methyl 2,6,6-trimethylcyclohex-3-ene-1-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2,6,6-trimethylcyclohex-3-ene-1-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6,6-trimethylcyclohex-3-ene-1-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O2/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h5-6,8-9H,7H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OENXQYZXKNBMLM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
182.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CCC(C1C(=O)OC)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C=CCC(C1C(=O)OC)(C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
4  11  3
5  12  3

$$$$
