Mrv0541 09131211412D          

 22 24  0  0  0  0            999 V2000
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    0.9540    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  2  1  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12319

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(C(=O)C2=CC(Br)=C(O)C(Br)=C2)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3

> <INCHI_KEY>
WHQCHUCQKNIQEC-UHFFFAOYSA-N

> <FORMULA>
C17H12Br2O3

> <MOLECULAR_WEIGHT>
424.083

> <EXACT_MASS>
421.915319544

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9872584487587509

> <JCHEM_AVERAGE_POLARIZABILITY>
35.646145580042486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenol

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
5.547745900999999

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.1107914539016

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98345364194705

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
92.37480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12319

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Benzbromarone

> <SYNONYMS>
2-ethyl-3-(3,5-dibrom-4-hydroxybenzoyl)benzofuran; 3,5-dibromo-4-hydroxyphenyl-2-ethyl-3-benzofuranyl ketone; Benzbromarona; Benzbromarone

> <INTERNATIONAL_BRANDS>
Uroleap

$$$$