763
  Mrv1909 09041916242D          

  9  9  0  0  0  0            999 V2000
    3.7702   -0.1991    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   -1.2541    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
    4.0332    0.4069    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
  1  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02769

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=CN=C1S(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2S/c1-6-3-2-5-4(6)9(7)8/h2-3H,1H3,(H,7,8)

> <INCHI_KEY>
YSQRUVQCBNCPGM-UHFFFAOYSA-N

> <FORMULA>
C4H6N2O2S

> <MOLECULAR_WEIGHT>
146.16

> <EXACT_MASS>
146.014998615

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.209134689222362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-1H-imidazole-2-sulfinic acid

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-2.5247395397051475

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.9035913217722555

> <JCHEM_PKA_STRONGEST_BASIC>
6.704326994910636

> <JCHEM_POLAR_SURFACE_AREA>
55.12

> <JCHEM_REFRACTIVITY>
34.5289

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e+00 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>
DBMET02769

> <NAME>
Methimazole Sulfinic Acid Metabolite (Ring)

$$$$