10851009
  -OEChem-05052423482D

 51 51  0     0  0  0  0  0  0999 V2000
   10.7942    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.5000    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.0700    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.8100    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.5762    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5297    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3267    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 51  1  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
 21 50  1  0  0  0  0
M  ISO  3  34   2  43   2  44   2
M  END
> <PUBCHEM_COMPOUND_CID>
10851009

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADgCggAICAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgIFAIAAQAAEAAAgAAIkAMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E,6Z,8E)-4,5,9-trideuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E,6Z,8E)-4,5,9-trideuterio-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>,6<I>Z</I>,8<I>E</I>)-4,5,9-trideuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_NAME>
(2E,4E,6Z,8E)-4,5,9-trideuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E,6Z,8E)-4,5,9-trideuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,6Z,8E)-4,5,9-trideuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13+/i6D,9D,12D

> <PUBCHEM_IUPAC_INCHIKEY>
FPIPGXGPPPQFEQ-OUCZCEHQSA-N

> <PUBCHEM_XLOGP3>
5.7

> <PUBCHEM_EXACT_MASS>
289.248495814

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O

> <PUBCHEM_MOLECULAR_WEIGHT>
289.5

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.248495814

> <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

$$$$