11171903
  -OEChem-06231817543D

 30 31  0     1  0  0  0  0  0999 V2000
    1.5214    2.3273   -0.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -1.4857   -0.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    1.0687    0.7227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8283    0.3845    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    0.3553    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944    1.3633    2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453    1.0631   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -0.8895    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099    0.5812   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985   -0.5376    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    0.4280   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371   -1.5245    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -0.8658   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -0.0855   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -1.2045    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.9784   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272    2.0692    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    2.0095    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106    0.4599    2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130    1.8832    2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -1.4181    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711    1.2728   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -0.7437    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    0.9406   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -2.5319    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490    0.0899   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617   -1.9012    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -1.4981   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    2.6199   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -0.8861   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14120

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O2/c1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2-10,15-16H,1H3

> <INCHI_KEY>
PQSXNIMHIHYFEE-UHFFFAOYSA-N

> <FORMULA>
C14H14O2

> <MOLECULAR_WEIGHT>
214.264

> <EXACT_MASS>
214.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.245304067469892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1-phenylethyl)benzene-1,3-diol

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.7449282959999994

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.800221572282785

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.462388415326389

> <JCHEM_PKA_STRONGEST_BASIC>
-5.442097789197654

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
64.30560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylethyl resorcinol

> <JCHEM_VEBER_RULE>
0

$$$$