Mrv1652309272007362D          

 10 10  0  0  0  0            999 V2000
10000.004810000.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.720510000.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.434110000.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.149810000.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.290210000.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.575810000.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.861210000.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8612 9999.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5757 9999.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2902 9999.5736    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  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030727

> <DATABASE_NAME>
foodb

> <SMILES>
O=C\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+

> <INCHI_KEY>
KJPRLNWUNMBNBZ-QPJJXVBHSA-N

> <FORMULA>
C9H8O

> <MOLECULAR_WEIGHT>
132.1592

> <EXACT_MASS>
132.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.476246951483136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-phenylprop-2-enal

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.9774700076666665

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.439447314621728

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.1345

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinnamal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB030727

> <GENERIC_NAME>
cinnamaldehyde

$$$$