Mrv1718006231812482D          

  9  8  0  0  0  0            999 V2000
    1.7369    0.7862    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.0223    0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064    0.4125    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0223    1.2374    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
M  CHG  4   1   1   2   1   8  -1   9  -1
M  END
> <DATABASE_ID>
DBSALT002738

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H5NOS.Na/c7-6-4-2-1-3-5(6)8;/h1-4,8H;/q;+1/p-1

> <INCHI_KEY>
WNGMMIYXPIAYOB-UHFFFAOYSA-M

> <FORMULA>
C5H4NNaOS

> <MOLECULAR_WEIGHT>
149.14

> <EXACT_MASS>
148.99112921

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.910806102822704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (1-oxidopyridin-1-ium-2-yl)sulfanide

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
0.19550161366666666

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.842894405426888

> <JCHEM_PKA_STRONGEST_BASIC>
0.6608085663731048

> <JCHEM_POLAR_SURFACE_AREA>
26.939999999999998

> <JCHEM_REFRACTIVITY>
31.638800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (1-oxidopyridin-1-ium-2-yl)sulfanide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002738

> <NAME>
Pyrithione sodium

> <DRUG_DRUGBANK_ID>
DB06815

> <DRUG_NAME>
Pyrithione

> <CAS_NUMBER>
3811-73-2

> <UNII>
6L3991491R

$$$$