Mrv1652305271900112D          

  7  6  0  0  0  0            999 V2000
   17.5282   -5.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2425   -4.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5282   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8138   -4.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9570   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2425   -3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0993   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB007633

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3

> <INCHI_KEY>
HYTRYEXINDDXJK-UHFFFAOYSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.04904457515055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpentan-3-one

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
2.050337780666667

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.395869903634287

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.0231

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-3-pentanone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB007633

> <GENERIC_NAME>
2-Methylpentan-3-one

$$$$