BDB
  Mrv0541 02231216202D          

 18 19  0  0  0  0            999 V2000
    0.0137    2.8924    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    3.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    3.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -1.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   -2.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -1.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   -2.8826    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -3.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -3.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02627

> <DATABASE_NAME>
drugbank

> <SMILES>
OB(O)C1=CC=C(C=C1)C1=CC=C(C=C1)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C12H12B2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8,15-18H

> <INCHI_KEY>
SLHKDOGTVUCXKX-UHFFFAOYSA-N

> <FORMULA>
C12H12B2O4

> <MOLECULAR_WEIGHT>
241.843

> <EXACT_MASS>
242.092169804

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.052885440607194786

> <JCHEM_AVERAGE_POLARIZABILITY>
26.8579018454258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4'-(dihydroxyboranyl)-[1,1'-biphenyl]-4-yl]boronic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
2.9173999999999998

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.052741059042756

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.441313103509664

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4042286083180215

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
60.2852

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02627

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00647

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,4'-Biphenyldiboronic Acid

$$$$