17523
  -OEChem-12201913563D

 12 12  0     0  0  0  0  0  0999 V2000
    2.6774    0.0421   -0.0007 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -1.1929    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    1.2224    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    1.1707   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    0.0229    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -0.0616   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -1.2036   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    2.1827    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696    2.0887   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160   -0.1259   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -2.1892   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303   -1.2900   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03329

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$