763
  Mrv1909 09041915432D          

  9  9  0  0  0  0            999 V2000
    3.7721    0.0417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    0.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -0.6256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    0.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  7  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02760

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(O)C(O)N=C1S

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O2S/c1-6-3(8)2(7)5-4(6)9/h2-3,7-8H,1H3,(H,5,9)

> <INCHI_KEY>
PMLULKKCEWWGHV-UHFFFAOYSA-N

> <FORMULA>
C4H8N2O2S

> <MOLECULAR_WEIGHT>
148.18

> <EXACT_MASS>
148.03064868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.971080440591908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-2-sulfanyl-4,5-dihydro-1H-imidazole-4,5-diol

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.11026001133333321

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.312930004131927

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8946313962022385

> <JCHEM_PKA_STRONGEST_BASIC>
1.2698979976001201

> <JCHEM_POLAR_SURFACE_AREA>
56.06

> <JCHEM_REFRACTIVITY>
34.9702

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-6-oxa-2,4-diazabicyclo[3.1.0]hex-2-ene-3-thiol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02760

> <NAME>
Methimazole Dihydrodiol Metabolite

$$$$