Mrv1652309042000062D          

  7  6  0  0  0  0            999 V2000
   25.2608  -15.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9752  -14.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6897  -15.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2608  -15.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5462  -14.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4041  -14.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8317  -15.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008080

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3

> <INCHI_KEY>
PFCHFHIRKBAQGU-UHFFFAOYSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.19855061430475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexan-3-one

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.9519201673333333

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.340688796063985

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.049599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hexanone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008080

> <GENERIC_NAME>
3-Hexanone

$$$$