Mrv1909 02102121162D          

 35 26  0  0  0  0            999 V2000
   -1.5169   -2.5623    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -3.6819    3.6872    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2328    3.3524    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4345   -3.1872    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8953   -1.9374    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    5.4802   -5.3522    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.7052    0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    1.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052   -0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1327    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    1.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    2.3873    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1794    1.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329    1.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329    2.5774    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8294    0.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -4.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -5.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -4.2039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9345   -2.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -2.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -2.1416    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1719   -4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -4.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968   -4.0947    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1096   -3.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    5.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7644    5.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802    5.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 13  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  9 16  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 23  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 26  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 22 29  1  0  0  0  0
 21 32  1  0  0  0  0
  8 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  CHG  8   1   1   2   1   3   1   4   1   5   1   6   1  12  -1  15  -1
M  CHG  4  18  -1  25  -1  28  -1  31  -1
M  END
> <DATABASE_ID>
DB16585

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C6H8O7.3K.3Na.H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;;;1H2/q;;6*+1;/p-6

> <INCHI_KEY>
IYKMDRMCUIFHRA-UHFFFAOYSA-H

> <FORMULA>
C12H12K3Na3O15

> <MOLECULAR_WEIGHT>
582.477

> <EXACT_MASS>
581.878047

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.983173693927355

> <JCHEM_AVERAGE_POLARIZABILITY>
14.226495173320039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tripotassium trisodium bis(2-hydroxypropane-1,2,3-tricarboxylate) hydrate

> <JCHEM_LOGP>
-1.3226874519999998

> <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>
140.61999999999998

> <JCHEM_REFRACTIVITY>
68.13520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16585

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Potassium sodium hydrogen citrate

> <SYNONYMS>
Hexapotassium hexasodium pentacitrate hydrate; Hexapotassium hexasodium pentacitrate hydrate complex; Potassium sodium hydrogen citrate; Sodium potassium hydrogen citrate; Uralyt-U

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