1349907
  -OEChem-10051719223D

 13 13  0     0  0  0  0  0  0999 V2000
   -2.2486   -0.8433    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190    0.7909   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -1.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -0.4711   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    0.5701    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    2.1175    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186   -0.7476    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896    1.3843    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    2.6508    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    2.0700   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    2.6526   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -2.4244    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -1.2760    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00763

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=CNC1=S

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)

> <INCHI_KEY>
PMRYVIKBURPHAH-UHFFFAOYSA-N

> <FORMULA>
C4H6N2S

> <MOLECULAR_WEIGHT>
114.169

> <EXACT_MASS>
114.025168892

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0003871370500004629

> <JCHEM_AVERAGE_POLARIZABILITY>
11.638334356803103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-2,3-dihydro-1H-imidazole-2-thione

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
0.7456704696666666

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.411967099567498

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
33.2322

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$