54104726
  -OEChem-04232422252D

 49 49  0     0  0  0  0  0  0999 V2000
    2.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5632    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3363    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4893    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5632    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7163    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4893    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1200    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1 21  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 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  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 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  3  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  3  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  3  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  3  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  ISO  1  49   2
M  END
> <PUBCHEM_COMPOUND_CID>
54104726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgCggAICAAAAAACIAihSgAAAAAAgAAAICAAAAEgIAAIAAQAAAAAAgAAIgQMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-deuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-deuterio-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-deuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one

> <PUBCHEM_IUPAC_NAME>
1-deuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-deuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-deuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/i15D

> <PUBCHEM_IUPAC_INCHIKEY>
NCYCYZXNIZJOKI-RWFJLFJASA-N

> <PUBCHEM_XLOGP3>
6.2

> <PUBCHEM_EXACT_MASS>
285.220292258

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O

> <PUBCHEM_MOLECULAR_WEIGHT>
285.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C(=O)C=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.220292258

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  1
13  15  1
16  17  1
18  20  1

$$$$