Mrv1718007111819012D          

 32 24  0  0  0  0            999 V2000
   -2.7696   -1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946    0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -1.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -0.3976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3571    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946    1.7457    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6110   -0.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -1.6351    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4676    0.0148    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2630   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630    0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    1.2227    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1985   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -0.4272    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8341   -1.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -0.4272    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1360    0.2872    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1196    0.3167    0.0000 Bi  0  1  0  0  0  0  0  0  0  0  0  0
   -4.0071    2.4601    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8966   -2.4601    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7532    0.4273    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.8341    1.6352    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    4.6110    0.2872    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
M  CHG  8   8  -1  10  -1  12  -1  13  -1  21  -1  23  -1  25  -1  26  -1
M  CHG  6  27   3  28   1  29   1  30   1  31   1  32   1
M  END
> <DATABASE_ID>
DB09275

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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);;;;;;/q2*-1;+3;5*+1/p-6

> <INCHI_KEY>
YDDTTXDPCSCLKY-UHFFFAOYSA-H

> <FORMULA>
C12H8BiK5O14

> <MOLECULAR_WEIGHT>
780.654

> <EXACT_MASS>
779.79034

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
13.96896500977476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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+) pentapotassium bis(2-oxidopropane-1,2,3-tricarboxylate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09275

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001961

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Bismuth subcitrate potassium

> <SYNONYMS>
Bismuth subcitrate potassium anhydrous

> <PRODUCTS>
Bismuth Subcitrate Potassium, Metronidazole and Tetracycline Hydrochloride; Bismuth Subcitrate Potassium, Metronidazole, and Tetracycline Hydrochloride; Bismuth subcitrate potassium, Metronidazole, Tetracycline hydrochloride; Pylera

> <SALTS>
Bismuth subcitrate potassium monohydrate

$$$$