110867
 OpenBabel05082101102D

 25 25  0  0  1  0  0  0  0  0999 V2000
    4.3660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  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  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  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 10  2  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
110867

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
184

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgCAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIAAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 1-methylcyclohex-3-ene-1-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-1-cyclohex-3-enecarboxylic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 1-methylcyclohex-3-ene-1-carboxylate

>  <PUBCHEM_IUPAC_NAME>
methyl 1-methylcyclohex-3-ene-1-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 1-methylcyclohex-3-ene-1-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methylcyclohex-3-ene-1-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14O2/c1-9(8(10)11-2)6-4-3-5-7-9/h3-4H,5-7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GLCJULYDLTXOEN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
154.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC=CC1)C(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCC=CC1)C(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3  7  3

$$$$
