Mrv1909 09282020152D          

 34 22  0  0  0  0            999 V2000
   -6.6992    3.0789    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -5.0492    0.2210    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9849    2.8875    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.3420    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6992    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5874    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3018    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0163    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9685    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    2.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742    1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867    2.3644    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4617    0.9355    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.5887    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  1  0  0  0
 13 17  1  0  0  0  0
 18 13  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  6  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 31 27  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  CHG  6   1   1   2   1   3   1  28  -1  32  -1  33  -1
M  END
> <DATABASE_ID>
DBSALT003042

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[H][C@@](O)(COP([O-])([O-])=O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2.3Na.8H2O/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;;;;;;;;;;;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);;;;8*1H2/q;3*+1;;;;;;;;/p-3/t3-,5-,6-;;;;;;;;;;;/m1.........../s1

> <INCHI_KEY>
BUMXRRGJJDMPRT-PESUWTOCSA-K

> <FORMULA>
C6H27Na3O20P2

> <MOLECULAR_WEIGHT>
550.179

> <EXACT_MASS>
550.02640011

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.11029262725624586

> <JCHEM_AVERAGE_POLARIZABILITY>
24.64515035007529

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trisodium octahydrate (2R,3R,4S)-6-(hydrogen phosphonatooxy)-2,3,4-trihydroxy-5-oxohexyl phosphate

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-3.514163954666666

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.663305525948339

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0062538665777208

> <JCHEM_PKA_STRONGEST_BASIC>
-3.544752831448284

> <JCHEM_POLAR_SURFACE_AREA>
219.77

> <JCHEM_REFRACTIVITY>
55.94250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trisodium octahydrate (2R,3R,4S)-6-(hydrogen phosphonatooxy)-2,3,4-trihydroxy-5-oxohexyl phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003042

> <NAME>
Fosfructose trisodium

> <DRUG_DRUGBANK_ID>
DB13863

> <DRUG_NAME>
Fosfructose

> <CAS_NUMBER>
81028-91-3

> <UNII>
463VBZ2YVD

$$$$