763
  Mrv1909 09041916222D          

  8  8  0  0  0  0            999 V2000
    3.7702   -0.1992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -0.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    0.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -0.7902    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
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02768

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=CN=C1SO

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2OS/c1-6-3-2-5-4(6)8-7/h2-3,7H,1H3

> <INCHI_KEY>
PTMKMQQGMKSGEI-UHFFFAOYSA-N

> <FORMULA>
C4H6N2OS

> <MOLECULAR_WEIGHT>
130.17

> <EXACT_MASS>
130.020083995

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.425528552823945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-1H-imidazole-2-SO-thioperoxol

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
0.8527273159999998

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.657926475911353

> <JCHEM_PKA_STRONGEST_BASIC>
3.729233780203035

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
31.1195

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.45e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02768

> <NAME>
Methimazole Sulfenic Acid Metabolite (Ring)

$$$$