3109
  -OEChem-03221819013D

 24 25  0     0  0  0  0  0  0999 V2000
   -0.7038   -2.0560    0.6276 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312   -1.8793   -1.0080 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    0.8091    1.4887 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2746    0.8210   -2.0647 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6487    0.5271    0.8171 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9582    0.4794   -1.0424 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8825   -0.7443    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -0.7358   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -1.0334   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -1.0882    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    1.5202    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    1.3453   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582   -0.0264   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -0.2092    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327    1.2569   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    1.0135    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207   -2.0313   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -2.0429    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311    2.4895    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    2.2743   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578   -0.2417   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -0.4781    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521    2.0479   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    1.7043    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  4   3  -1   4  -1   5   1   6   1
M  END
> <DATABASE_ID>
DB11327

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZHDBTKPXEJDTTQ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$