Mrv0541 02241216592D          

  7  6  0  0  0  0            999 V2000
   -0.3299    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803    1.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008083

> <DATABASE_NAME>
foodb

> <SMILES>
CCC=CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3

> <INCHI_KEY>
GXANMBISFKBPEX-UHFFFAOYSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.143

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.562347102683669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hex-3-enal

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.2903582186666664

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.164264196820685

> <JCHEM_PKA_STRONGEST_BASIC>
-7.03601977213107

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
31.2648

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hexenal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008083

> <GENERIC_NAME>
3-Hexenal

$$$$