Mrv1909 03022020412D          

 17 12  0  0  0  0            999 V2000
   -3.6808   -0.2129    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9668    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034   -0.2003    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9710    1.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429   -0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -1.0355    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1148    1.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -0.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983   -1.2427    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.0983    0.7613    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.0983   -0.1961    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4  5  1  0  0  0  0
 10 12  1  0  0  0  0
  1  2  1  0  0  0  0
  6 13  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  6   1  -1   7  -1  12  -1  15   1  16   1  17   1
M  END
> <DATABASE_ID>
DBSALT002942

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.3K.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;1H2/q;3*+1;/p-3

> <INCHI_KEY>
PJAHUDTUZRZBKM-UHFFFAOYSA-K

> <FORMULA>
C6H7K3O8

> <MOLECULAR_WEIGHT>
324.409

> <EXACT_MASS>
323.90521166

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.983173693927355

> <JCHEM_AVERAGE_POLARIZABILITY>
14.234797247864794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tripotassium 2-hydroxypropane-1,2,3-tricarboxylate hydrate

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680732

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1856934502319305

> <JCHEM_POLAR_SURFACE_AREA>
140.62

> <JCHEM_REFRACTIVITY>
68.1352

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rabeximod

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002942

> <NAME>
Potassium citrate monohydrate

> <DRUG_DRUGBANK_ID>
DB09125

> <DRUG_NAME>
Potassium citrate

> <CAS_NUMBER>
6100-05-6

> <UNII>
EE90ONI6FF

$$$$