763
  Mrv1909 09041915302D          

 10 11  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   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -1.1243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420    1.2079    0.0000 H   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
  8  7  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02759

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C12OC1([H])N(C)C(S)=N2

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

> <INCHI_KEY>
CQUKAKIWVATNPG-UHFFFAOYSA-N

> <FORMULA>
C4H6N2OS

> <MOLECULAR_WEIGHT>
130.17

> <EXACT_MASS>
130.020083995

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.13591131430724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
1.0514435610000001

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.45640746584252

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.881068870627855

> <JCHEM_PKA_STRONGEST_BASIC>
1.0053986210773147

> <JCHEM_POLAR_SURFACE_AREA>
28.13

> <JCHEM_REFRACTIVITY>
31.460099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.57e+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>
DBMET02759

> <NAME>
Methimazole Epoxide Metabolite

$$$$