Mrv1652312041603382D          

 35 24  0  0  0  0            999 V2000
    3.0232   -0.1173    0.0000 Bi  0  1  0  0  0  0  0  0  0  0  0  0
   -4.3671   -1.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    0.1516    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325    0.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    1.7331    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1097   -0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928   -1.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122   -1.3307    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7458   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564    0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -0.8090    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.9152    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3671   -1.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3671   -1.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    0.1516    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    4.3671    0.1516    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    4.3671    0.1516    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    4.3671    0.1516    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325    0.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    1.7331    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1097   -0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928   -1.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122   -1.3307    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7458   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564    0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -0.8090    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.9152    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 24 23  1  0  0  0  0
 28 23  1  0  0  0  0
 32 23  1  0  0  0  0
 35 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 29  1  0  0  0  0
 33 32  2  0  0  0  0
 34 32  1  0  0  0  0
M  CHG  8   1   3   3   1   8  -1  12  -1  15  -1  16  -1  19   1  20   1
M  CHG  6  21   1  22   1  27  -1  31  -1  34  -1  35  -1
M  END
> <DATABASE_ID>
DBSALT001280

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.[K+].[K+].[K+].[K+].[K+].[Bi+3].[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O.[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C6H7O7.Bi.5K.3H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;;/h2*1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;;;3*1H2/q2*-1;+3;5*+1;;;/p-6

> <INCHI_KEY>
VBVVJMZCAZRTKA-UHFFFAOYSA-H

> <FORMULA>
C12H14BiK5O17

> <MOLECULAR_WEIGHT>
834.699

> <EXACT_MASS>
833.82203

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
13.96320437314186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bismuth(3+) ion pentapotassium bis(2-oxidopropane-1,2,3-tricarboxylate) trihydrate

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680732

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
143.45

> <JCHEM_REFRACTIVITY>
78.68550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bismuth(3+) ion pentapotassium bis(2-oxidopropane-1,2,3-tricarboxylate) trihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001280

> <NAME>
Bismuth subcitrate potassium monohydrate

> <DRUG_DRUGBANK_ID>
DB09275

> <DRUG_NAME>
Bismuth subcitrate potassium

> <UNII>
R3O80H60KX

$$$$