3014064
  -OEChem-10271711073D

 32 32  0     0  0  0  0  0  0999 V2000
    0.0003    2.2288   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -3.2862   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115    0.8960   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    0.8957   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.1673   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    0.1672   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8648   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.2277    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    0.6124    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497    0.6111   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    0.6111   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    0.6118    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.9250    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    1.9796    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    1.9782   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -1.7872    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.7812    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625   -0.4351    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517    1.2314    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    0.8402    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    0.8415   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548    1.2283   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623   -0.4370   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668   -0.4357   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    1.2332   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    0.8349   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    0.8362    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504    1.2339    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -0.4348    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    2.5386   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194   -3.6023   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 14  2  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00193

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8,13-14H,1-4H3

> <INCHI_KEY>
UFWIJKBKROBWTG-UHFFFAOYSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.553270346731228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-bis(propan-2-yl)benzene-1,4-diol

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.856133474

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.263250323206451

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.093601555848126

> <JCHEM_PKA_STRONGEST_BASIC>
-5.39339857114953

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
58.401399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diisopropylbenzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$