5281520
  -OEChem-11232513002D

 39 39  0     0  0  0  0  0  0999 V2000
    5.1980    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055    1.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -1.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    1.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760    1.8595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780   -0.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436    0.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441    1.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9612   -0.4586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7408   -0.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    0.7224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969   -1.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.0626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.7529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220   -2.3321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704   -2.2336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -0.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -1.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798   -2.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -2.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 33  1  0  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 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281520

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
287

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADgCAAAACAAAAAACAAiBCAAAAAAAgAAAICAAAAAgAAAIAAQAAAAAAgAAIAAIAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene

> <PUBCHEM_IUPAC_CAS_NAME>
(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>E</I>,4<I>E</I>,8<I>E</I>)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene

> <PUBCHEM_IUPAC_NAME>
(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+

> <PUBCHEM_IUPAC_INCHIKEY>
FAMPSKZZVDUYOS-HRGUGZIWSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
204.187800766

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24

> <PUBCHEM_MOLECULAR_WEIGHT>
204.35

> <PUBCHEM_SMILES>
C/C/1=C\CC(/C=C/C/C(=C/CC1)/C)(C)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=CCC(C=CCC(=CCC1)C)(C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.187800766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
