Mrv1652307301919572D          

  7  6  0  0  0  0            999 V2000
    2.2613   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -0.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001293

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C\CCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+

> <INCHI_KEY>
UFLHIIWVXFIJGU-ONEGZZNKSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.460237000487005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-hex-3-en-1-ol

> <JCHEM_LOGP>
1.3325376193333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.791790810402865

> <JCHEM_PKA_STRONGEST_BASIC>
-2.015070699529785

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.4535

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-hexene-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001293

> <GENERIC_NAME>
(E)-3-Hexen-1-ol

$$$$