LJ3
  Mrv0541 02241213522D          

 15 16  0  0  0  0            999 V2000
    1.8978    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    0.3019    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267   -1.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -2.1731    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456    1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  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
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08102

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(Br)C=C(C=C1Br)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Br2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H

> <INCHI_KEY>
SKQRVOXIIAXXEM-UHFFFAOYSA-N

> <FORMULA>
C12H8Br2O

> <MOLECULAR_WEIGHT>
327.999

> <EXACT_MASS>
325.894190172

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6637186894715175

> <JCHEM_AVERAGE_POLARIZABILITY>
25.810008139581004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dibromo-[1,1'-biphenyl]-4-ol

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
4.854411107000001

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.704718684253198

> <JCHEM_PKA_STRONGEST_BASIC>
-7.402058398250764

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
68.42070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08102

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5-dibromobiphenyl-4-ol

$$$$