Mrv1909 03022020312D          

 12 12  0  0  0  0            999 V2000
   -0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  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
M  END
> <DATABASE_ID>
DB07726

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3

> <INCHI_KEY>
BGNXCDMCOKJUMV-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011562290486302096

> <JCHEM_AVERAGE_POLARIZABILITY>
18.380445562159988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.911171443333333

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.968684859019206

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.94162538513359

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448969774144193

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
48.685700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rabeximod

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07726

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
t-Butylhydroquinone

> <SYNONYMS>
2-(1,1-Dimethylethyl)-1,4-benzenediol; 2-t-Butyl-1,4-benzenediol; 2-t-Butylhydroquinone; 2-tert-Butyl-1,4-benzenediol; 2-tert-Butyl(1,4)hydroquinone; 2-tert-butylhydroquinone; 2-Tertiary-butylhydroquinone; Mono-tert-butylhydroquinone; Mono-tertiarybutylhydroquinone; MTBHQ; t-Butyl hydroquinone; t-Butylhydroquinone; TBHQ; tert-Butyl-1,4-benzenediol; tert-Butylhydroquinone; tertiary-Butylhydroquinone

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