Mrv1909 12201918562D          

  7  7  0  0  0  0            999 V2000
   -0.3571   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03329

> <DATABASE_NAME>
drugbank

> <SMILES>
SC1=NC=CC=C1

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

> <INCHI_KEY>
WHMDPDGBKYUEMW-UHFFFAOYSA-N

> <FORMULA>
C5H5NS

> <MOLECULAR_WEIGHT>
111.165

> <EXACT_MASS>
111.014269855

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1880629734541501

> <JCHEM_AVERAGE_POLARIZABILITY>
11.337051537495068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-2-thiol

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.4432380986666666

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03329

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02724

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Pyridinethiol

> <SYNONYMS>
2-Mercaptopyridine; Pyridine-2-thiol

$$$$