16043
  -OEChem-03022015313D

 26 26  0     0  0  0  0  0  0999 V2000
    0.9726   -2.2161    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    1.5331   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    0.5446   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    0.0645    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    2.0881   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    0.0029   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    0.0697    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -1.2794    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371    1.0267   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    0.6109    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -1.6951    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744   -0.7499    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    2.4298   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    2.5201   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    2.5311    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693    0.2346   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    0.4676   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -1.0766   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    0.5048    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    0.3729    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356   -1.0157    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794    2.0964   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -2.7521    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075   -1.0867    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -3.1020    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    1.0698    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07726

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BGNXCDMCOKJUMV-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$