95644
 OpenBabel05082101102D

 24 24  0  0  1  0  0  0  0  0999 V2000
    4.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95644

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
158

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAACIAihSgAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIgAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,6-dimethylcyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
3,6-dimethyl-1-cyclohex-3-enecarboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,6-dimethylcyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
3,6-dimethylcyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,6-dimethylcyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,6-dimethylcyclohex-3-ene-1-carbaldehyde

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

>  <PUBCHEM_IUPAC_INCHIKEY>
YLGCZMOAYIGIPX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
138.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC=C(CC1C=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC=C(CC1C=O)C

>  <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  8  3
3  9  3

$$$$
