Mrv1652305271900062D          

  6  6  0  0  0  0            999 V2000
   -0.6205    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    1.0269    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
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB003481

> <DATABASE_NAME>
foodb

> <SMILES>
O=C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2

> <INCHI_KEY>
BGTOWKSIORTVQH-UHFFFAOYSA-N

> <FORMULA>
C5H8O

> <MOLECULAR_WEIGHT>
84.1164

> <EXACT_MASS>
84.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.299218774746247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclopentanone

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
1.0436255996666666

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346990119473521

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
23.6464

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopentanone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003481

> <GENERIC_NAME>
Cyclopentanone

$$$$