10565457
  -OEChem-05072406062D

 51 51  0     0  0  0  0  0  0999 V2000
    7.3301    4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.1550    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.8450    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.8450    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.8450    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -4.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -5.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -5.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -5.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -5.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -4.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -2.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -3.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    3.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    2.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501    3.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101    3.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    5.1550    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  4  15  13  16  13  20  13  21  13
M  END
> <PUBCHEM_COMPOUND_CID>
10565457

> <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,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-13C4)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-(1,2,5,6-13C4)nona-2,4,6,8-tetraenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-<SUP>13</SUP>C<SUB>4</SUB>)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-13C4)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-13C4)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-13C4)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+/i6+1,8+1,13+1,15+1

> <PUBCHEM_IUPAC_INCHIKEY>
FPIPGXGPPPQFEQ-GAHVZHEPSA-N

> <PUBCHEM_XLOGP3>
5.7

> <PUBCHEM_EXACT_MASS>
290.24308492

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O

> <PUBCHEM_MOLECULAR_WEIGHT>
290.42

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=[13CH]/[13CH]=C/C(=[13CH]/[13CH2]O)/C)/C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.24308492

> <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>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$