BPY
  Mrv0541 02231216332D          

 14 15  0  0  0  0            999 V2000
   -1.1069    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -2.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -1.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02923

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H

> <INCHI_KEY>
YKOQAAJBYBTSBS-UHFFFAOYSA-N

> <FORMULA>
C12H10O2

> <MOLECULAR_WEIGHT>
186.2066

> <EXACT_MASS>
186.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00696081469335817

> <JCHEM_AVERAGE_POLARIZABILITY>
19.683880787878255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1,1'-biphenyl]-2,3-diol

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
3.013340534666666

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.547348050699602

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.154614348698352

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3038453641575405

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
55.156000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02923

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00746

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Biphenyl-2,3-Diol

$$$$