Mrv0541 02231218122D          

 11 11  0  0  1  0            999 V2000
    4.3825    0.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -0.1491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -0.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    0.8905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1671    0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386   -0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05448

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(C)SSC1=NC=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)

> <INCHI_KEY>
BPBPYQWMFCTCNG-UHFFFAOYSA-N

> <FORMULA>
C7H12N2S2

> <MOLECULAR_WEIGHT>
188.314

> <EXACT_MASS>
188.044189774

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006349338547257409

> <JCHEM_AVERAGE_POLARIZABILITY>
19.943157660685976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(butan-2-yldisulfanyl)-1H-imidazole

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.772037195666667

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.933307215312604

> <JCHEM_PKA_STRONGEST_BASIC>
4.813447464855306

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
50.8676

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05448

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PX-12

> <SYNONYMS>
1-Methylpropyl-2-imidazolyl disulfide

$$$$