Mrv1909 02022116382D          

 10  4  0  0  0  0            999 V2000
   -0.8228    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0021    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2437    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.2437    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    1.0714    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.5401    1.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080   -1.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  2  1  0  0  0  0
M  CHG  4   1  -1   5  -1   6   1   8   1
M  END
> <DATABASE_ID>
DB16534

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.[K+].[K+].OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2K.H3O4P.3H2O/c;;1-5(2,3)4;;;/h;;(H3,1,2,3,4);3*1H2/q2*+1;;;;/p-2

> <INCHI_KEY>
XQGPKZUNMMFTAL-UHFFFAOYSA-L

> <FORMULA>
H7K2O7P

> <MOLECULAR_WEIGHT>
228.219

> <EXACT_MASS>
227.92035254

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6909402832708205

> <JCHEM_AVERAGE_POLARIZABILITY>
5.235323245490838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dipotassium trihydrate hydrogen phosphate

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.796126134018132

> <JCHEM_POLAR_SURFACE_AREA>
83.42

> <JCHEM_REFRACTIVITY>
12.4085

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16534

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Potassium phosphate, dibasic, trihydrate

> <SYNONYMS>
Dipotassium hydrogen phosphate trihydrate; Dipotassium monophosphate trihydrate

$$$$