Mrv0541 02241215502D          

  7  6  0  0  0  0            999 V2000
   -2.4971   -4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -4.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -4.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -5.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -5.2741    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
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB008179

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-5(2)4-6(3)7/h1,4H2,2-3H3

> <INCHI_KEY>
VADUDTKCGJKNDY-UHFFFAOYSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.143

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.277180126771253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylpent-4-en-2-one

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.1907576056666669

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.210137179737078

> <JCHEM_PKA_STRONGEST_BASIC>
-7.364442400505014

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
29.7488

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isomesityl oxide

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008179

> <GENERIC_NAME>
4-Methyl-4-penten-2-one

$$$$