1OH
  Mrv0541 02241213042D          

 16 17  0  0  0  0            999 V2000
    0.1101    3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  4  2  0  0  0  0
  8  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 15  2  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06902

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3

> <INCHI_KEY>
QBDSZLJBMIMQRS-UHFFFAOYSA-N

> <FORMULA>
C15H16O

> <MOLECULAR_WEIGHT>
212.2869

> <EXACT_MASS>
212.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0008367967336380181

> <JCHEM_AVERAGE_POLARIZABILITY>
24.434621506879317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-phenylpropan-2-yl)phenol

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.348540737666667

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.077016455362044

> <JCHEM_PKA_STRONGEST_BASIC>
-5.46021182495171

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
77.29420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06902

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
p-Cumylphenol

> <SYNONYMS>
4-(alpha,alpha-Dimethylbenzyl)phenol; 4-Cumylphenol

$$$$