Mrv2304 09142320312D          

 42 36  0  0  1  0            999 V2000
   -1.4289    3.3000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3184    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 31 25  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 37 31  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
M  CHG  8   1   1   2   1   3   1   4   1   5   1   6   1   9  -1  17  -1
M  CHG  4  23  -1  29  -1  35  -1  41  -1
M  END
> <DATABASE_ID>
DB18232

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].OP([O-])(=O)O[C@H]1[C@H](OP(O)([O-])=O)[C@@H](OP(O)([O-])=O)[C@H](OP(O)([O-])=O)[C@H](OP(O)([O-])=O)[C@@H]1OP(O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H18O24P6.6Na/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+1/p-6/t1-,2-,3+,4+,5-,6-;;;;;;

> <INCHI_KEY>
DHZIAGCFFSRULK-BQYPOXACSA-H

> <FORMULA>
C6H12Na6O24P6

> <MOLECULAR_WEIGHT>
791.919

> <EXACT_MASS>
791.75303893

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8775228647778013

> <JCHEM_AVERAGE_POLARIZABILITY>
41.25435771656851

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexasodium (1R,2R,3S,4R,5s,6S)-2,3,4,5,6-pentakis(hydrogen phosphonatooxy)cyclohexyl hydrogen phosphate

> <JCHEM_LOGP>
-4.52340584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-6

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
0.5855923317656594

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1432375060866936

> <JCHEM_POLAR_SURFACE_AREA>
417.54

> <JCHEM_REFRACTIVITY>
94.28219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
hexasodium (1R,2R,3S,4R,5s,6S)-2,3,4,5,6-pentakis(hydrogen phosphonatooxy)cyclohexyl hydrogen phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18232

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Hexasodium phytate

> <SYNONYMS>
(1r,2r,3s,4s,5r,6s)-cyclohexane-1,2,3,4,5,6-hexayl-hexakis(dihydrogen phosphate); Hexasodium fytate; Inositol, hexakis(dihydrogen phosphate) hexasodium salt, myo-; Myo-inositol, hexakis(dihydrogen phosphate), hexasodium salt

$$$$