3034463
 OpenBabel05082101102D

 24 24  0  0  1  0  0  0  0  0999 V2000
    5.2320    1.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.2015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.3811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.7841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.4745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.8545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    1.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3034463

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
160

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADwCggAICAAAAAACIAChSgAAAAAAgAAAICAEAAAgAABIAAQAAAAAAgAAIAAMIAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2-dimethylcyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
1,2-dimethyl-1-cyclohex-3-enecarboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,2-dimethylcyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
1,2-dimethylcyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-dimethylcyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2-dimethylcyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14O/c1-8-5-3-4-6-9(8,2)7-10/h3,5,7-8H,4,6H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CYGGTUUCLIFNIU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
138.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CCCC1(C)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C=CCCC1(C)C=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2  6  3
3  8  3

$$$$
