Mrv0541 02231217432D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   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 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04490

> <DATABASE_NAME>
drugbank

> <SMILES>
SCC1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NS/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2

> <INCHI_KEY>
MBXKCLHOVPXMCJ-UHFFFAOYSA-N

> <FORMULA>
C6H7NS

> <MOLECULAR_WEIGHT>
125.191

> <EXACT_MASS>
125.029919919

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005908223632388812

> <JCHEM_AVERAGE_POLARIZABILITY>
13.216965758748488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(pyridin-3-yl)methanethiol

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.2395930176666665

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.917022202115625

> <JCHEM_PKA_STRONGEST_BASIC>
4.855417798598524

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
36.7456

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04490

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02713

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(Mercaptomethylene)Pyridine

$$$$