Mrv1652306031606562D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043463

> <DATABASE_NAME>
chemdb

> <SMILES>
ON1C=CC=CC1=S

> <INCHI_IDENTIFIER>
InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H

> <INCHI_KEY>
YBBJKCMMCRQZMA-UHFFFAOYSA-N

> <FORMULA>
C5H5NOS

> <MOLECULAR_WEIGHT>
127.16

> <EXACT_MASS>
127.009184959

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
12.225373470132656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-1,2-dihydropyridine-2-thione

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.9035497583333333

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.240917561570157

> <JCHEM_PKA_STRONGEST_BASIC>
-5.755222658569214

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
37.800799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrithione

> <JCHEM_VEBER_RULE>
1

> <NAME>
pyridine-2-thiol 1-oxide, sodium salt

> <CAS>
1121-30-8

$$$$