763
  Mrv1909 09041915522D          

  6  5  0  0  0  0            999 V2000
   -2.1963    3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    2.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02761

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3

> <INCHI_KEY>
QSJXEFYPDANLFS-UHFFFAOYSA-N

> <FORMULA>
C4H6O2

> <MOLECULAR_WEIGHT>
86.0892

> <EXACT_MASS>
86.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.405861009274131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-2,3-dione

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.395499476

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.977073020291163

> <JCHEM_PKA_STRONGEST_BASIC>
-8.291888420513711

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
21.540799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+02 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>
DBMET02761

> <NAME>
Methimazole Glyoxal Metabolite

> <UNII>
K324J5K4HM

$$$$