Mrv1718003221819012D          

 16 17  0  0  0  0            999 V2000
   -0.3560   -0.2067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.2066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    1.0309    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7839   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.0311    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7839    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    1.4422    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7839    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -1.4423    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7839   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
M  CHG  4   5   1   7   1   9  -1  12  -1
M  END
> <DATABASE_ID>
DB11327

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+]1=CC=CC=C1SSC1=CC=CC=[N+]1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2O2S2/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14/h1-8H

> <INCHI_KEY>
ZHDBTKPXEJDTTQ-UHFFFAOYSA-N

> <FORMULA>
C10H8N2O2S2

> <MOLECULAR_WEIGHT>
252.31

> <EXACT_MASS>
252.002719854

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
23.23711924259681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
0.551616572288938

> <JCHEM_POLAR_SURFACE_AREA>
53.879999999999995

> <JCHEM_REFRACTIVITY>
63.27760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bispyrithione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11327

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dipyrithione

> <SYNONYMS>
Bispyrithione; Dipiritiona; Dipyrithione; Dipyrithionum; Omadine disulfide; OMDS; Pyrithione disulfide; Pyrithione disulphide

> <PRODUCTS>
Feix Facial; Polytar AF Shampoo

> <SALTS>
Bispyrithione magsulfex

$$$$