6365297
  -OEChem-10051721143D

 33 34  0     0  0  0  0  0  0999 V2000
    5.1036   -0.3505   -0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    0.2940    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    1.1502   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858   -1.2096    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.1386   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    1.3678   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -0.9919    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    0.5242    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    2.3095   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -2.5965    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794   -0.4253   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158   -0.2026   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    0.9156    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849   -1.1070   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019    1.1292    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0623   -0.8933   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5708    0.2248    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    2.3721   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -1.8401    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    1.5570    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565    2.1721   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    2.4363    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    3.2476   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830   -2.9039   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534   -2.6472    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -3.3258    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -1.4461   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    1.6351    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -1.9837   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    0.4760   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0989    1.9968    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392   -1.5973   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6434    0.3905    0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 30  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08100

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$