BHQ
  Mrv0541 02231217482D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165    1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04638

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=CC(O)=C(C=C1O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3

> <INCHI_KEY>
InChIKey=JZODKRWQWUWGCD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.28677166166604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
222.161979948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-di-tert-butylbenzene-1,4-diol

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.456227714000001

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MASS>
222.3233

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.176519272706726

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.356993532800061

> <JCHEM_PKA_STRONGEST_BASIC>
-5.453014160114434

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
67.35159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-di-tert-butylbenzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04638

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE

$$$$