446925
  -OEChem-05201323042D

 96 95  0     0  0  0  0  0  0999 V2000
   25.3827   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2487    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1147   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9808    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8468   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9808    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9842   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7812   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5167    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8967    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7846    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4326    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7224   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6383   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2085    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9685    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8783   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
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 12 53  1  0  0  0  0
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 16 66  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 70  1  0  0  0  0
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 19 71  1  0  0  0  0
 20 21  2  0  0  0  0
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 21 24  1  0  0  0  0
 21 74  1  0  0  0  0
 22 23  1  0  0  0  0
 22 73  1  0  0  0  0
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 23 28  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 75  1  0  0  0  0
 25 79  1  0  0  0  0
 25 80  1  0  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
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 36 88  1  0  0  0  0
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 37 93  1  0  0  0  0
 38 89  1  0  0  0  0
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 39 96  1  0  0  0  0
 40 95  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446925

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1050

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADACAAAACAAAAAACAAiBCAAAAAAAgAAAICAAAAAgIAAIAAQAAAAAAgAAIgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

> <PUBCHEM_IUPAC_CAS_NAME>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

> <PUBCHEM_IUPAC_NAME>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

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

> <PUBCHEM_IUPAC_INCHIKEY>
OAIJSZIZWZSQBC-GYZMGTAESA-N

> <PUBCHEM_XLOGP3_AA>
15.6

> <PUBCHEM_EXACT_MASS>
536.438202

> <PUBCHEM_MOLECULAR_FORMULA>
C40H56

> <PUBCHEM_MOLECULAR_WEIGHT>
536.87264

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
536.438202

> <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

$$$$