5281253
  -OEChem-05052412372D

 94 94  0     0  0  0  0  0  0999 V2000
    3.0000   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660  -10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320  -10.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -8.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583    9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -9.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880  -10.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675  -10.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4651   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3913    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1233    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3503    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9703    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9893    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0823    5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292    5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7023    6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292    7.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8554    9.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8783   10.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   11.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6383   10.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8144    8.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613    8.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4344    9.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  5  1  0  0  0  0
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 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 59  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
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 18 66  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 68  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 70  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
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 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 28  1  0  0  0  0
 26 75  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 33  1  0  0  0  0
 28 76  1  0  0  0  0
 29 31  2  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 32  2  0  0  0  0
 30 77  1  0  0  0  0
 31 32  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
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 33 82  1  0  0  0  0
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 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 87  1  0  0  0  0
 38 88  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281253

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1220

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8AAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGAAAAAAADgCAAAACAAAAAACAAiBCAAAAAAAgAAAICAAAAAgIAAIAAQAAAAAAgAAIgAMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethyl-cyclohexene

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethylcyclohexene

> <PUBCHEM_IUPAC_NAME_MARKUP>
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>,19<I>E</I>,21<I>E</I>)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethylcyclohexene

> <PUBCHEM_IUPAC_NAME>
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethylcyclohexene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethyl-cyclohexene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethyl-cyclohexene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+

> <PUBCHEM_IUPAC_INCHIKEY>
AIBOHNYYKWYQMM-MXBSLTGDSA-N

> <PUBCHEM_XLOGP3>
14.6

> <PUBCHEM_EXACT_MASS>
534.422551722

> <PUBCHEM_MOLECULAR_FORMULA>
C40H54

> <PUBCHEM_MOLECULAR_WEIGHT>
534.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC=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)/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
534.422551722

> <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>
11

> <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

$$$$