69150
  -OEChem-02112006223D

 26 27  0     0  0  0  0  0  0999 V2000
    0.0254   -2.5302   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    1.5120   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356    1.3074   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -0.5630    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931   -0.5982   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908    0.8317    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758   -0.2935   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -1.2607    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -0.2936    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.5291    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1119    0.3528   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068   -0.5634    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    0.3526    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7069    0.8315    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746    1.4141    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.5434   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -2.3471   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   -0.5437    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    2.6158    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882    0.6023   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -1.1121   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    0.5989    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    2.4665   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149    1.4534    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 15  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07635

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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>
RXNYJUSEXLAVNQ-UHFFFAOYSA-N

> <FORMULA>
C13H10O3

> <MOLECULAR_WEIGHT>
214.2167

> <EXACT_MASS>
214.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.341731172049437

> <JCHEM_AVERAGE_POLARIZABILITY>
22.238129641647483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-hydroxybenzoyl)phenol

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.82546821

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.158700590849742

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.55001799404811

> <JCHEM_PKA_STRONGEST_BASIC>
-6.932285242769263

> <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>
decyl formate

> <JCHEM_VEBER_RULE>
0

$$$$