LJ4
  Mrv0541 02241213522D          

 16 17  0  0  0  0            999 V2000
    1.4592   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -0.5963    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -2.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   -2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   -3.0713    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303   -0.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    0.6412    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  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08103

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(Br)C=C(OC2=CC=CC=C2)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Br2O2/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,15H

> <INCHI_KEY>
CRSZEDOZGJPOHP-UHFFFAOYSA-N

> <FORMULA>
C12H8Br2O2

> <MOLECULAR_WEIGHT>
343.999

> <EXACT_MASS>
341.889104794

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5240965984879513

> <JCHEM_AVERAGE_POLARIZABILITY>
26.029816412620384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dibromo-4-phenoxyphenol

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.707472928

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.95810746798063

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6887194945639283

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
69.52530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08103

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-dibromo-4-phenoxyphenol

$$$$