289
  -OEChem-10051719513D

 14 14  0     0  0  0  0  0  0999 V2000
    1.7858    1.3900    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -1.3900   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    0.6973   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127   -0.6974   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    1.3949   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953   -1.3948    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    0.6974    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -0.6974    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022    2.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -2.4814    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    1.2404    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440   -1.2403    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    0.7500    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910   -2.3429    0.0000 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  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02232

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=CC=C1O

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

> <INCHI_KEY>
YCIMNLLNPGFGHC-UHFFFAOYSA-N

> <FORMULA>
C6H6O2

> <MOLECULAR_WEIGHT>
110.1106

> <EXACT_MASS>
110.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004529271856324016

> <JCHEM_AVERAGE_POLARIZABILITY>
10.692303526357614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,2-diol

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.3661151726666665

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.794732100904417

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.342309260967141

> <JCHEM_PKA_STRONGEST_BASIC>
-6.287220763519361

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
30.019799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$