25216050
  -OEChem-04252404152D

 49 49  0     0  0  0  0  0  0999 V2000
    9.0622    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -1.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.4070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -2.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -1.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.3100    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.3800    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    4.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    3.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.3100    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.5700    0.0000 H   0  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  0  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  0  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  0  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  0  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  3  39   2  40   2  48   2
M  END
> <PUBCHEM_COMPOUND_CID>
25216050

> <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>
(2Z,4E,6E,8E)-2-deuterio-7-(dideuteriomethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z,4E,6E,8E)-2-deuterio-7-(dideuteriomethyl)-3-methyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenal

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-2-deuterio-7-(dideuteriomethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

> <PUBCHEM_IUPAC_NAME>
(2Z,4E,6E,8E)-2-deuterio-7-(dideuteriomethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z,4E,6E,8E)-2-deuterio-7-(dideuteriomethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z,4E,6E,8E)-2-deuterio-7-(dideuteriomethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

> <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/b9-6+,12-11+,16-8+,17-13-/i1D2,13D

> <PUBCHEM_IUPAC_INCHIKEY>
NCYCYZXNIZJOKI-JYUFDRQESA-N

> <PUBCHEM_XLOGP3>
6.2

> <PUBCHEM_EXACT_MASS>
287.232845750

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O

> <PUBCHEM_MOLECULAR_WEIGHT>
287.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])/C(=C\C=C\C(=C(\[2H])/C=O)\C)/C=C/C1=C(CCCC1(C)C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.232845750

> <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>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$