Mrv0541 09131211502D          

 13 14  0  0  0  0            999 V2000
    4.2032    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12539

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12539

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Oltipraz

> <SYNONYMS>
Oltipraz

$$$$