219104
  -OEChem-10051720473D

 23 23  0     1  0  0  0  0  0999 V2000
    1.2067   -0.3512   -1.2264 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   -1.6090   -0.8167 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785   -0.7709    0.6229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245    0.8099   -0.6824 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -0.3080    0.3881 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2720    0.6397    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -1.7276    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209    2.0808    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -0.4115   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    0.3427    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    1.3050    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559    0.0590    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398    0.6342    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336    0.2764   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493   -2.3912    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -1.7116    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -2.1828   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    2.4590    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983    2.7210    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    2.1872   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -1.6758    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732    0.3470    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177    2.3292   -0.0979 H   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
  3 21  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
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05448

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$