103648
 OpenBabel05082101102D

 37 37  0  0  1  0  0  0  0  0999 V2000
    6.9641    2.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.8811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.8811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.2841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    2.9745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    3.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    2.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.3811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    3.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.7841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.6645    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  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103648

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
282

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgCggAICAAAAAACIAihSgAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIiMCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-3-(4-methylpent-3-enyl)-1-cyclohex-3-enecarboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O/c1-12(2)6-4-7-13-8-5-9-14(3,10-13)11-15/h6,8,11H,4-5,7,9-10H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MBVBLQFHVRGNLW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
206.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC1=CCCC(C1)(C)C=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC1=CCCC(C1)(C)C=O)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
2  7  3

$$$$
