57369175
  -OEChem-05082421342D

 38 38  0     0  0  0  0  0  0999 V2000
    2.0000   -0.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -2.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -0.1270    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.4099    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.1592   -1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862   -2.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331   -2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -1.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9930    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.4422    1.3730    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.6822    1.3730    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  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  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  3  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  3  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 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  ISO  5  21   2  22   2  30   2  31   2  32   2
M  END
> <PUBCHEM_COMPOUND_CID>
57369175

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
354

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgCggAICAAAAAACIAihSgAAAAAAgAAAICAAAAEgIAAIAAQAAAAAAgAAIgQMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3-methyl-penta-2,4-dienal

> <PUBCHEM_IUPAC_CAS_NAME>
5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)-1-cyclohexenyl]-3-methylpenta-2,4-dienal

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3-methylpenta-2,4-dienal

> <PUBCHEM_IUPAC_NAME>
5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3-methylpenta-2,4-dienal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3-methyl-penta-2,4-dienal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3-methyl-penta-2,4-dienal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9,11H,5-6,10H2,1-4H3/i2D3,6D2

> <PUBCHEM_IUPAC_INCHIKEY>
OPSSCPNCFKJCFR-QKLSXCJMSA-N

> <PUBCHEM_XLOGP3>
4.3

> <PUBCHEM_EXACT_MASS>
223.198449051

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O

> <PUBCHEM_MOLECULAR_WEIGHT>
223.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1(CCC(C(=C1C([2H])([2H])[2H])C=CC(=CC=O)C)(C)C)[2H]

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
223.198449051

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  1
13  15  1

$$$$