Mrv1652306031608362D          

 46 51  0  0  0  0            999 V2000
    5.1331    8.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    6.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098    8.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    6.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    7.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807    6.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    5.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    7.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    3.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    3.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170    6.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    7.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    3.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    7.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    8.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2948    5.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    5.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    6.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255    5.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    6.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    7.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817    6.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    3.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1671    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    4.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    7.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    6.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971    5.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    5.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    8.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232    4.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    6.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    4.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    8.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7363    4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  5  1  0  0  0  0
 28  2  1  0  0  0  0
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 29 23  2  0  0  0  0
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 31 15  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
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 33 20  1  0  0  0  0
 34 25  1  0  0  0  0
 34 31  1  0  0  0  0
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 43 37  1  0  0  0  0
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 43 39  1  0  0  0  0
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 45 41  1  0  0  0  0
 46 42  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044828

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC(C1=CC(C2CCCCC2)=C(O)C=C1C)(C1=CC(C2CCCCC2)=C(O)C=C1C)C1=CC(C2CCCCC2)=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C43H58O3/c1-5-21-43(37-25-34(40(44)22-28(37)2)31-15-9-6-10-16-31,38-26-35(41(45)23-29(38)3)32-17-11-7-12-18-32)39-27-36(42(46)24-30(39)4)33-19-13-8-14-20-33/h22-27,31-33,44-46H,5-21H2,1-4H3

> <INCHI_KEY>
LAQVOQJBGSOLBY-UHFFFAOYSA-N

> <FORMULA>
C43H58O3

> <MOLECULAR_WEIGHT>
622.934

> <EXACT_MASS>
622.438595728

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
75.67277973007384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[1,1-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butyl]-2-cyclohexyl-5-methylphenol

> <ALOGPS_LOGP>
9.08

> <JCHEM_LOGP>
13.649583294000005

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.50792569224172

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.023062975037146

> <JCHEM_PKA_STRONGEST_BASIC>
-5.231805834832394

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
194.63510000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[1,1-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butyl]-2-cyclohexyl-5-methylphenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,4',4''-(1-methylpropan-1-yl-3-ylidene)tris(2-cyclohexyl-5-methylphenol)

$$$$