Mrv1909 12142018122D          

 23  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -5.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142   -7.0125    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.9682   -7.6164    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.8576   -3.3000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.5076   -4.9500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.4287   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1432   -6.1875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.5557   -6.9019    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7307   -5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8576   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8576   -4.9500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.8576   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.6826   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0326   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  CHG  8  11   1  12   1  13   1  14   1  15  -1  17  -1  21  -1  22  -1
M  END
> <DATABASE_ID>
DBSALT003136

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/4Na.H4O7P2.10H2O/c;;;;1-8(2,3)7-9(4,5)6;;;;;;;;;;/h;;;;(H2,1,2,3)(H2,4,5,6);10*1H2/q4*+1;;;;;;;;;;;/p-4

> <INCHI_KEY>
VZWGHDYJGOMEKT-UHFFFAOYSA-J

> <FORMULA>
H20Na4O17P2

> <MOLECULAR_WEIGHT>
446.05

> <EXACT_MASS>
445.9766503

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.881555008854674

> <JCHEM_AVERAGE_POLARIZABILITY>
9.06291107638218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrasodium decahydrate (phosphonatooxy)phosphonate

> <JCHEM_LOGP>
-1.4419023016666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.060391741362254

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7026764435673858

> <JCHEM_POLAR_SURFACE_AREA>
135.61

> <JCHEM_REFRACTIVITY>
21.038000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
monophosphothiamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003136

> <NAME>
Sodium pyrophosphate decahydrate

> <DRUG_DRUGBANK_ID>
DB04160

> <DRUG_NAME>
Pyrophosphoric acid

> <CAS_NUMBER>
13472-36-1

> <UNII>
IY3DKB96QW

$$$$