47318
  -OEChem-10051722483D

 19 20  0     0  0  0  0  0  0999 V2000
    0.9682    2.0324    0.1680 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    1.6183   -0.1643 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884   -1.0783    0.0991 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    0.0103    1.2133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -0.0591   -1.1899 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -0.6034   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    0.3834    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    0.1684    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -2.0716   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -0.1347   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    0.1341   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161   -0.1828    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -0.2170    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141   -2.2867   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -2.6021    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -2.4955   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    0.2593   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978   -0.3098    2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971   -0.3723   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12539

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(SSC1=S)C1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3

> <INCHI_KEY>
CKNAQFVBEHDJQV-UHFFFAOYSA-N

> <FORMULA>
C8H6N2S3

> <MOLECULAR_WEIGHT>
226.342

> <EXACT_MASS>
225.969310272

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5465278364725344e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
22.180749859534387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-5-(pyrazin-2-yl)-3H-1,2-dithiole-3-thione

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.7903310743333334

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.22627568884486757

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
63.359

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$