Mrv0541 05061307332D          

  9  9  0  0  0  0            999 V2000
    0.3072    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    3.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    2.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    2.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    2.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012339

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCCC(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3

> <INCHI_KEY>
JDXJKLGWPNXSHL-UHFFFAOYSA-N

> <FORMULA>
C7H10O2

> <MOLECULAR_WEIGHT>
126.1531

> <EXACT_MASS>
126.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.247943241021717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylcyclohexane-1,2-dione

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.8758315456666668

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.045855403144753

> <JCHEM_PKA_STRONGEST_BASIC>
-8.564290254058532

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
33.5669

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylcyclohexane-1,2-dione

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012339

> <GENERIC_NAME>
3-Methyl-1,2-cyclohexanedione

$$$$