5054
  -OEChem-10061700103D

 14 14  0     0  0  0  0  0  0999 V2000
    2.3866    1.0334    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868    1.0332    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.3531   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.3529   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.0504   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -1.0418   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -1.0419    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -1.7392    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    2.1376   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -1.5907    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -1.5972    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -2.8254    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    1.9879    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197    0.3937    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11085

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H

> <INCHI_KEY>
GHMLBKRAJCXXBS-UHFFFAOYSA-N

> <FORMULA>
C6H6O2

> <MOLECULAR_WEIGHT>
110.1106

> <EXACT_MASS>
110.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.74786583441956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,3-diol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
1.3661151726666665

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.725686553960157

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.26428499493661

> <JCHEM_PKA_STRONGEST_BASIC>
-5.663505847935281

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
30.019799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
resorcinol

> <JCHEM_VEBER_RULE>
0

$$$$