6419725
  -OEChem-05221314572D

 96 97  0     1  0  0  0  0  0999 V2000
    3.0000   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -7.2500    0.0000 C   0  0  2  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
    3.8660   -9.2500    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
   10.7942    7.7500    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
    4.7320   -8.7500    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
    3.8660   -6.2500    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
   11.6603    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
   12.5263    7.7500    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
    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
    4.7320   -5.7500    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
   13.3923    7.2500    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
   10.7942    5.7500    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
   10.7942    4.7500    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
   11.6603    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   -3.2500    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
    6.4641   -2.7500    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
    9.0622    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
    5.5981   -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    1.2500    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
    7.3301   -0.2500    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
    4.4030   -6.9400    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
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    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
   10.5822    9.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2690   -9.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8312    6.5740    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
   12.1972    5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0823    6.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292    6.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7023    7.7869    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
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    6.1350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1972    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9703    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
    5.0611   -2.9400    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
    7.0010   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    3.0600    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
    5.0611   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7331   -0.0600    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  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
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 10 12  1  0  0  0  0
 10 52  1  0  0  0  0
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 11 19  2  0  0  0  0
 11 55  1  0  0  0  0
 12 14  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
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 16 60  1  0  0  0  0
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 17 64  1  0  0  0  0
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 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 18 68  1  0  0  0  0
 19 22  1  0  0  0  0
 19 69  1  0  0  0  0
 20 23  2  0  0  0  0
 20 70  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 25  1  0  0  0  0
 23 74  1  0  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 24 77  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 78  1  0  0  0  0
 27 79  1  0  0  0  0
 27 80  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 33  2  0  0  0  0
 30 84  1  0  0  0  0
 31 32  1  0  0  0  0
 31 85  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
 33 34  1  0  0  0  0
 33 86  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  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 39  1  0  0  0  0
 36 90  1  0  0  0  0
 37 40  1  0  0  0  0
 37 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  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>
6419725

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8AAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAICAAAAAgIAAIAAQAAAAAAgAAIgAMAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-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-[(1R)-2,6,6-trimethyl-1-cyclohex-2-enyl]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-[(1R)-2,6,6-trimethylcyclohex-2-en-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-[(1R)-2,6,6-trimethylcyclohex-2-en-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-[(1R)-2,6,6-trimethylcyclohex-2-en-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/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ANVAOWXLWRTKGA-NTXLUARGSA-N

> <PUBCHEM_XLOGP3_AA>
13.6

> <PUBCHEM_EXACT_MASS>
536.438202

> <PUBCHEM_MOLECULAR_FORMULA>
C40H56

> <PUBCHEM_MOLECULAR_WEIGHT>
536.87264

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=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)/C=C/[C@H]2C(=CCCC2(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>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
2  11  5

$$$$