ZYT
  Mrv0541 02241214192D          

 14 15  0  0  0  0            999 V2000
   -0.8044    2.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    2.5132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -0.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -1.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351   -1.1740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08779

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08779

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol

$$$$