DBE
  Mrv0541 02241213332D          

 16 17  0  0  0  0            999 V2000
   18.7277   30.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0132   29.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7277   28.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4422   28.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4422   29.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0132   28.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5843   28.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2987   28.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2987   27.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5843   27.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5843   26.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2987   26.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0132   26.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0132   27.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1566   30.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2987   25.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  1  2  0  0  0  0
  2  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5 15  1  0  0  0  0
  6  3  2  0  0  0  0
  7  8  2  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12 16  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07635

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)C(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H

> <INCHI_KEY>
InChIKey=RXNYJUSEXLAVNQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.235386240104205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
214.062994186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-hydroxyphenyl)carbonyl]phenol

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.82546821

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MASS>
214.2167

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.158700590849742

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.55001799404811

> <JCHEM_PKA_STRONGEST_BASIC>
-6.932285242769262

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
60.59530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-hydroxyphenyl)carbonyl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07635

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
bis(4-hydroxyphenyl)methanone

$$$$