5280489
  -OEChem-04182416562D

 96 97  0     0  0  0  0  0  0999 V2000
   10.7942    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    6.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -6.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822    9.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1836    8.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -8.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -9.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588    9.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2617    9.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -9.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -9.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1900   -6.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -7.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9292    6.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1350   -6.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -6.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2573    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5560   -4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4651    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
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  3  5  1  0  0  0  0
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  9 50  1  0  0  0  0
 10 12  1  0  0  0  0
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 10 52  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
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 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 62  1  0  0  0  0
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 16 64  1  0  0  0  0
 17 21  2  0  0  0  0
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 18 22  2  0  0  0  0
 18 66  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 20 72  1  0  0  0  0
 21 23  1  0  0  0  0
 21 73  1  0  0  0  0
 22 24  1  0  0  0  0
 22 74  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 26 80  1  0  0  0  0
 27 29  1  0  0  0  0
 27 81  1  0  0  0  0
 28 30  1  0  0  0  0
 28 82  1  0  0  0  0
 29 31  2  0  0  0  0
 29 83  1  0  0  0  0
 30 32  2  0  0  0  0
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 31 33  1  0  0  0  0
 31 85  1  0  0  0  0
 32 34  1  0  0  0  0
 32 86  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  2  0  0  0  0
 34 36  1  0  0  0  0
 34 38  2  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
 37 39  1  0  0  0  0
 37 93  1  0  0  0  0
 38 40  1  0  0  0  0
 38 94  1  0  0  0  0
 39 40  2  0  0  0  0
 39 95  1  0  0  0  0
 40 96  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280489

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1120

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8AAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAGAAAAAAADgCAAAACAAAAAACAAiBCAAAAAAAgAAAICAAAAAgIAAIAAQAAAAAAgAAIgAMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

> <PUBCHEM_IUPAC_CAS_NAME>
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,3-trimethyl-2-[(1<I>E</I>,3<I>E</I>,5<I>E</I>,7<I>E</I>,9<I>E</I>,11<I>E</I>,13<I>E</I>,15<I>E</I>,17<I>E</I>)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

> <PUBCHEM_IUPAC_NAME>
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+

> <PUBCHEM_IUPAC_INCHIKEY>
OENHQHLEOONYIE-JLTXGRSLSA-N

> <PUBCHEM_XLOGP3>
13.5

> <PUBCHEM_EXACT_MASS>
536.438201786

> <PUBCHEM_MOLECULAR_FORMULA>
C40H56

> <PUBCHEM_MOLECULAR_WEIGHT>
536.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
536.438201786

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
9

> <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

$$$$