MR5
  Mrv0541 02241213562D          

 18 20  0  0  0  0            999 V2000
   -0.1916   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.4536    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -0.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.4042    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    0.6427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08206

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(Br)C=C(C=C1Br)C1=NC2=C(O1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H7Br2NO2/c14-8-5-7(6-9(15)12(8)17)13-16-10-3-1-2-4-11(10)18-13/h1-6,17H

> <INCHI_KEY>
DMOJYCAJRLAKQW-UHFFFAOYSA-N

> <FORMULA>
C13H7Br2NO2

> <MOLECULAR_WEIGHT>
369.008

> <EXACT_MASS>
366.884353767

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9282639358797545

> <JCHEM_AVERAGE_POLARIZABILITY>
29.576210602584446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1,3-benzoxazol-2-yl)-2,6-dibromophenol

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.578575584999999

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.888068052702346

> <JCHEM_PKA_STRONGEST_BASIC>
0.15438000174398894

> <JCHEM_POLAR_SURFACE_AREA>
46.260000000000005

> <JCHEM_REFRACTIVITY>
85.0512

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08206

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1,3-BENZOXAZOL-2-YL)-2,6-DIBROMOPHENOL

$$$$