Mrv0541 02231216522D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
M  END
> <DATABASE_ID>
DB03329

> <DATABASE_NAME>
drugbank

> <SMILES>
SC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)

> <INCHI_KEY>
InChIKey=WHMDPDGBKYUEMW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.336436632525599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
111.014269855

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H5NS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-2-thiol

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.4432380986666666

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MASS>
111.165

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.635218176212668

> <JCHEM_PKA_STRONGEST_BASIC>
0.5023079647290206

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
32.224399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pyridinethiol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03329

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Pyridinethiol

$$$$