Mrv1652304272018592D          

  8  8  0  0  0  0            999 V2000
    0.4718   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    1.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB010991

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CC=C(O1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3

> <INCHI_KEY>
OUDFNZMQXZILJD-UHFFFAOYSA-N

> <FORMULA>
C6H6O2

> <MOLECULAR_WEIGHT>
110.1106

> <EXACT_MASS>
110.036779436

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.09621260118849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylfuran-2-carbaldehyde

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.9455561276666667

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9566156259827547

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
30.182600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylfurfural

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB010991

> <GENERIC_NAME>
5-Methyl-2-furancarboxaldehyde

$$$$