Mrv1652306231722492D          

 14 12  0  0  0  0            999 V2000
   -0.1649    0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    0.7298    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -0.9202    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -1.7452    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -0.9202    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.7298    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1649    1.5548    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3357    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9785    1.1423    0.0000 Bi  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  CHG  4  11  -1  12  -1  13  -1  14   3
M  END
> <DATABASE_ID>
DB13818

> <DATABASE_NAME>
drugbank

> <SMILES>
[OH-].[Bi+3].[O-]C1=C([O-])C(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C6H2Br4O2.Bi.H2O/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h11-12H;;1H2/q;+3;/p-3

> <INCHI_KEY>
VTAVFIZOZUAKKE-UHFFFAOYSA-K

> <FORMULA>
C6HBiBr4O3

> <MOLECULAR_WEIGHT>
649.667

> <EXACT_MASS>
645.64632

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
23.02748452490568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bismuth(3+) ion tetrabromobenzene-1,2-bis(olate) hydroxide

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.441125673999999

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.620221831889994

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.263576762775532

> <JCHEM_PKA_STRONGEST_BASIC>
-7.985644998011712

> <JCHEM_POLAR_SURFACE_AREA>
46.12

> <JCHEM_REFRACTIVITY>
81.61160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bismuth(3+) ion tetrabromobenzene-1,2-bis(olate) hydroxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13818

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bibrocathol

> <SYNONYMS>
Bibrocathol

$$$$