Mrv0541 02231219242D          

  7  7  0  0  0  0            999 V2000
   24.7459  -13.9043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1981  -13.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8484  -11.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3334  -12.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0784  -13.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1584  -12.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4133  -13.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016729

> <DATABASE_NAME>
foodb

> <SMILES>
CC1COC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c1-4-2-5(6)7-3-4/h4H,2-3H2,1H3

> <INCHI_KEY>
ALZLTHLQMAFAPA-UHFFFAOYSA-N

> <FORMULA>
C5H8O2

> <MOLECULAR_WEIGHT>
100.1158

> <EXACT_MASS>
100.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.124309203738143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyloxolan-2-one

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.5145241320000001

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.037214939155667

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
24.7797

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyldihydro-2(3H)-furanone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016729

> <GENERIC_NAME>
xi-Dihydro-4-methyl-2(3H)-furanone

$$$$