44149601
 OpenBabel05082101102D

 34 35  0  0  1  0  0  0  0  0999 V2000
    2.0000   -2.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    1.2980    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7915   -0.5166    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0503    0.4494    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6798    1.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -1.1086    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0768   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    1.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -0.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153    0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    1.9127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096   -1.1363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363   -0.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2614    2.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165    2.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -1.5533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    0.4199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -0.3721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768   -1.5753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518   -2.5228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    2.6832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    3.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901    2.3623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    0.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791    0.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6253   -0.0964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8522    0.7506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053    0.9775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  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
M  END
>  <PUBCHEM_COMPOUND_CID>
44149601

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
264

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAACIAihSgAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIiMCOgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-isopropyl-5-methyl-bicyclo[2.2.2]oct-5-ene-2-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]oct-5-enecarboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-7-propan-2-yl-bicyclo[2.2.2]oct-5-ene-2-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-isopropyl-5-methyl-bicyclo[2.2.2]oct-5-ene-2-carbaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20O/c1-8(2)12-6-10-5-11(7-14)13(12)4-9(10)3/h4,7-8,10-13H,5-6H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LKERFQHZNFIXLI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
192.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C(CC1CC2C(C)C)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2C(CC1CC2C(C)C)C=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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  10  3
4  7  3
6  11  3

$$$$
