BXZ
  Mrv0541 02241213282D          

 19 21  0  0  0  0            999 V2000
    2.2773    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483    1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    1.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212    1.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    0.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608   -0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532   -1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503    0.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -2.1893    0.0000 Br  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
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  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
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07502

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC2=C(C=C1)C(=NO2)C1=CC(Br)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H

> <INCHI_KEY>
LZACPHWPRDKUPK-UHFFFAOYSA-N

> <FORMULA>
C13H8BrNO4

> <MOLECULAR_WEIGHT>
322.111

> <EXACT_MASS>
320.963670396

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.30667814383370423

> <JCHEM_AVERAGE_POLARIZABILITY>
27.030368656871147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.247801444

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.643296922350657

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.437471662469362

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9615813861550008

> <JCHEM_POLAR_SURFACE_AREA>
86.72000000000001

> <JCHEM_REFRACTIVITY>
72.15740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07502

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol

$$$$