763
  Mrv1909 09041916172D          

  6  5  0  0  0  0            999 V2000
    3.9446    0.1892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    0.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -0.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196    0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -0.3715    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
  3  4  2  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02765

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=N)SO

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N2OS/c1-4-2(3)6-5/h5H,1H3,(H2,3,4)

> <INCHI_KEY>
CWWQGBGYSHYQIG-UHFFFAOYSA-N

> <FORMULA>
C2H6N2OS

> <MOLECULAR_WEIGHT>
106.14

> <EXACT_MASS>
106.020083995

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.965405851187583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(hydroxysulfanyl)-N-methylmethanimidamide

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
0.15287820800000002

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.015621696452442

> <JCHEM_PKA_STRONGEST_BASIC>
10.232887746195631

> <JCHEM_POLAR_SURFACE_AREA>
56.11

> <JCHEM_REFRACTIVITY>
36.769400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+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>
DBMET02765

> <NAME>
Methimazole Sulfenic Acid Metabolite (Open)

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