46937179
  -OEChem-10051721273D

 24 25  0     0  0  0  0  0  0999 V2000
   -3.4576    0.9009   -0.2564 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -1.3533   -0.2212 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758    2.3039    0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -0.6160   -0.9464 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    0.7686    0.5175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    0.3726   -1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718    0.3608   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949   -0.1094   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.2037    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -0.3292   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148   -1.3039    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418   -1.3909    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -0.2597    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401   -0.5481    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    1.3886   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284   -0.2621   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -1.4087   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632   -2.0828    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -2.2402    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1834   -0.0594    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837    2.7416    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628   -1.1319    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -0.5012    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    0.4621    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08779

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CSC1=NC(O)=C(CC2=CC=CS2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2OS2/c1-13-9-10-7(8(12)11-9)5-6-3-2-4-14-6/h2-4,12H,5H2,1H3,(H,10,11)

> <INCHI_KEY>
QWYGHJVEZLVLSU-UHFFFAOYSA-N

> <FORMULA>
C9H10N2OS2

> <MOLECULAR_WEIGHT>
226.318

> <EXACT_MASS>
226.023454332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004535162782370487

> <JCHEM_AVERAGE_POLARIZABILITY>
23.093888030139333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(methylsulfanyl)-5-[(thiophen-2-yl)methyl]-1H-imidazol-4-ol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
3.226904208333333

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.407233944173285

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.332439293752962

> <JCHEM_PKA_STRONGEST_BASIC>
2.0564266011113226

> <JCHEM_POLAR_SURFACE_AREA>
48.91

> <JCHEM_REFRACTIVITY>
60.30839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$