Mrv1718003221819042D          

 25 21  0  0  0  0            999 V2000
    3.6073   -1.0176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -0.8187    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8007   -0.8016    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3837   -1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -1.2110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -1.2110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113   -1.0176    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6073   -1.9784    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3325   -0.0341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8007   -0.0284    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6073    0.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -1.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   -1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506    0.3923    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   -0.3837   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -2.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    2.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    1.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    1.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -2.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  4  2  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  1  2  0  0  0  0
 13  1  2  0  0  0  0
 14  3  2  0  0  0  0
 15  2  1  0  0  0  0
 17  4  1  0  0  0  0
 18  5  2  0  0  0  0
 22 25  2  0  0  0  0
 23 15  2  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 17 24  2  0  0  0  0
 14 22  1  0  0  0  0
M  CHG  7   2   1   3   1   8  -1   9  -1  10  -1  11  -1  16   2
M  END
> <DATABASE_ID>
DBSALT002654

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.[Mg++].[O-]S([O-])(=O)=O.[O-][N+]1=CC=CC=C1SSC1=[N+]([O-])C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2O2S2.Mg.H2O4S.3H2O/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14;;1-5(2,3)4;;;/h1-8H;;(H2,1,2,3,4);3*1H2/q;+2;;;;/p-2

> <INCHI_KEY>
FNJVKRQYEQVPLK-UHFFFAOYSA-L

> <FORMULA>
C10H14MgN2O9S3

> <MOLECULAR_WEIGHT>
426.71

> <EXACT_MASS>
425.97118526

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
23.22061672247336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
magnesium(2+) 2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium-1-olate trihydrate sulfate

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.8318421866666663

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.551616572288939

> <JCHEM_POLAR_SURFACE_AREA>
53.879999999999995

> <JCHEM_REFRACTIVITY>
63.27760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) bispyrithione trihydrate sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002654

> <NAME>
Bispyrithione magsulfex

> <DRUG_DRUGBANK_ID>
DB11327

> <DRUG_NAME>
Dipyrithione

> <CAS_NUMBER>
67182-81-4

> <UNII>
48H0YX0NT4

$$$$