Mrv0541 02041420332D          

 35 36  0  0  0  0            999 V2000
    5.7461   -5.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750   -4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750   -5.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -4.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750   -3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -3.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -2.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8894   -6.1592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3184   -6.1592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300   -4.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -4.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7445   -4.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7445   -3.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7445   -2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7445   -6.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6038   -5.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1735   -6.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8879   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1735   -7.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0888   -6.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -6.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -5.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -4.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1735   -4.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1912   -5.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0163   -5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 28  1  0  0  0  0
  2  5  1  0  0  0  0
  2 32  1  0  0  0  0
  5  3  2  0  0  0  0
  3  4  1  0  0  0  0
 10  4  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 23 12  1  0  0  0  0
 22 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 17 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 22 16  2  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 34 23  1  0  0  0  0
 35 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01599

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3

> <INCHI_KEY>
FYPMFJGVHOHGLL-UHFFFAOYSA-N

> <FORMULA>
C31H48O2S2

> <MOLECULAR_WEIGHT>
516.842

> <EXACT_MASS>
516.30957216

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.000639456166857113

> <JCHEM_AVERAGE_POLARIZABILITY>
62.34719248667361

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]propan-2-yl}sulfanyl)phenol

> <ALOGPS_LOGP>
8.92

> <JCHEM_LOGP>
10.569524170333334

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.892970349520102

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.290910357703329

> <JCHEM_PKA_STRONGEST_BASIC>
-5.084481276417284

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
159.25900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01599

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Probucol

> <SYNONYMS>
4,4'- (Isopropylidenedithio)bis(2,6-di-tert-butylphenol); Acetone bis(3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole; Biphenabid; Bisbid; Bisphenabid; Probucol; Probucolum

> <PRODUCTS>
Lorelco

> <INTERNATIONAL_BRANDS>
Lesterol; Lurselle; Serterol; Sinlestal; Superlipid

$$$$