2374
  -OEChem-02082014403D

 38 38  0     0  0  0  0  0  0999 V2000
   -1.5600    2.2805    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378   -2.2822    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -0.2487    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    0.2466    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572   -0.1074    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794    0.1095    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    1.1480    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798   -1.1500    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106   -1.2605    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    1.2584    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719   -1.7444    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715    0.4256   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769    0.3981    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    1.7463    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943   -0.4235   -1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983   -0.3964    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -2.2698    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    2.2643    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -2.2695    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -2.2713   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -1.8496   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979    1.5163   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382    0.1911   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    0.0649   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611    1.4851    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -0.0010    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543    0.1945    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887    1.8321   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    2.2778   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603    2.2746    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -0.0323   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614   -0.1758   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -1.5106   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683   -0.1531    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924    0.0191    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -1.4799    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764    3.0584    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -2.1398    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 37  1  0  0  0  0
  2  8  1  0  0  0  0
  2 38  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
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 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
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 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04638

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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>
JZODKRWQWUWGCD-UHFFFAOYSA-N

> <FORMULA>
C14H22O2

> <MOLECULAR_WEIGHT>
222.3233

> <EXACT_MASS>
222.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004526750649982635

> <JCHEM_AVERAGE_POLARIZABILITY>
26.286771661666037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

$$$$