106684
 OpenBabel05082101102D

 39 39  0  0  1  0  0  0  0  0999 V2000
    6.0981    3.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7985    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
    4.5981   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.1645    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
    3.7320   -2.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.1645    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
    2.8660   -3.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.3811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.2159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.3811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.2841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    3.4745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    3.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    2.8545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.7841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    3.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  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  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106684

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
240

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADwCggAICAAAAAACIAihSgAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIiMCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-isohexyl-1-methyl-cyclohex-3-ene-1-carbaldehyde

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-isohexyl-1-methyl-cyclohex-3-ene-1-carbaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24O/c1-12(2)5-4-6-13-7-9-14(3,11-15)10-8-13/h7,11-12H,4-6,8-10H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MVTYXAVPKZRAMW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.8

>  <PUBCHEM_EXACT_MASS>
208.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
208.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC1=CCC(CC1)(C)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC1=CCC(CC1)(C)C=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.182715

>  <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  9  3

$$$$
