95779
  -OEChem-10261720153D

 26 26  0     0  0  0  0  0  0999 V2000
    0.9989   -2.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304    2.1064   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    0.1037   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -0.0438    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    0.8205    1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    0.8193   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332   -1.3074    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    1.0997    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -0.2841    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646    0.9795    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -1.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413   -0.4316   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -0.8718    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    0.8326    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901    0.3080    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    1.8592    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    0.3032   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    0.8340   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    1.8570   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    2.0921    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -2.4170   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -1.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749    0.0273    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742    0.0265   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -2.3205   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749    1.8865   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01846

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
OQIOHYHRGZNZCW-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.719532577474887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-5-(propan-2-yl)benzene-1,4-diol

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
3.1245457126666665

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.022506773096483

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.183236086967778

> <JCHEM_PKA_STRONGEST_BASIC>
-5.641401006323233

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
49.251799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropyl-5-methylbenzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$