Mrv1652307301920042D          

 10  9  0  0  0  0            999 V2000
   15.2524   -8.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5380   -9.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8235   -8.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1090   -9.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3945   -8.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6800   -9.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9655   -8.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9655   -8.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9669   -9.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6800   -7.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012580

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C/CC\C=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3/b4-3-,8-7+

> <INCHI_KEY>
AMXYRHBJZOVHOL-ODYTWBPASA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.226

> <EXACT_MASS>
140.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.637246192541525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6Z)-nona-2,6-dien-1-ol

> <JCHEM_LOGP>
2.4602294176666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.081467883638012

> <JCHEM_PKA_STRONGEST_BASIC>
-2.325765947696733

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.2191

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6Z)-nona-2,6-dien-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012580

> <GENERIC_NAME>
Violet alcohol

$$$$