205225
  -OEChem-10051720363D

 15 15  0     0  0  0  0  0  0999 V2000
    3.0312   -0.0300    0.8055 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118   -1.2127    0.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    0.0147   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684   -0.0063   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    1.2162   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -1.1618   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141    1.2048    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -0.0249    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -0.8855   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345    0.8681   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    2.1668   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -2.1316   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    2.1291    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939   -0.0882    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461    1.1583    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04490

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$