Mrv1909 09162019132D          

  9  6  0  0  0  0            999 V2000
    1.4808    0.8023    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5238   -0.0720    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.5238   -0.7144    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1113    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  CHG  4   1   1   2   1   3  -1   8  -1
M  END
> <DATABASE_ID>
DB15842

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2Na.H2O5S2/c;;1-6(2)7(3,4)5/h;;(H,1,2)(H,3,4,5)/q2*+1;/p-2

> <INCHI_KEY>
HRZFUMHJMZEROT-UHFFFAOYSA-L

> <FORMULA>
Na2O5S2

> <MOLECULAR_WEIGHT>
190.09

> <EXACT_MASS>
189.89825401

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999989999910213

> <JCHEM_AVERAGE_POLARIZABILITY>
9.14440366854552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium sulfinatosulfonate

> <JCHEM_LOGP>
-1.5739199449999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.000008242382864

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7217356485773023

> <JCHEM_POLAR_SURFACE_AREA>
97.32999999999998

> <JCHEM_REFRACTIVITY>
18.726100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15842

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sodium metabisulfite

> <SYNONYMS>
Disodium pentaoxodisulfate; Disodium pyrosulfite; Disodium pyrosulphite; Disulfurous acid, disodium salt; Sodium metabisulfite; Sodium metabisulphite; Sodium pyrosulfite; Sodium pyrosulphite

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