Mrv1533004161504482D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029645

> <DATABASE_NAME>
foodb

> <SMILES>
O=C1CCCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2

> <INCHI_KEY>
FWFSEYBSWVRWGL-UHFFFAOYSA-N

> <FORMULA>
C6H8O

> <MOLECULAR_WEIGHT>
96.129

> <EXACT_MASS>
96.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.42557798698593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohex-2-en-1-one

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
1.4860177543333335

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.762269253067384

> <JCHEM_PKA_STRONGEST_BASIC>
-4.64803456092439

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
29.340699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexenone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB029645

> <GENERIC_NAME>
2-cyclohexen-1-one

$$$$