LJ1
  Mrv0541 02241213522D          

 17 18  0  0  0  0            999 V2000
   -1.2474    2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08100

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(\C=C\C2=CC=CC=C2)=CC(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O/c1-12-10-15(11-13(2)16(12)17)9-8-14-6-4-3-5-7-14/h3-11,17H,1-2H3/b9-8+

> <INCHI_KEY>
PAHKYLUYTGBFNW-CMDGGOBGSA-N

> <FORMULA>
C16H16O

> <MOLECULAR_WEIGHT>
224.2976

> <EXACT_MASS>
224.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0019187798794872187

> <JCHEM_AVERAGE_POLARIZABILITY>
26.848440003822446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethyl-4-[(1E)-2-phenylethenyl]phenol

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.036364308333334

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.716140728224198

> <JCHEM_PKA_STRONGEST_BASIC>
-6.421277779314755

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
73.57610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08100

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol

$$$$