Mrv0541 02241215452D          

 18 18  0  0  0  0            999 V2000
   -3.1918    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -0.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB016950

> <DATABASE_NAME>
foodb

> <SMILES>
O=C1CCCC\C=C\CCCCCCCCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h4,6H,1-3,5,7-15H2/b6-4+

> <INCHI_KEY>
HMWPDRYGIBLSHB-GQCTYLIASA-N

> <FORMULA>
C16H28O2

> <MOLECULAR_WEIGHT>
252.3923

> <EXACT_MASS>
252.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.87072613024485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7E)-1-oxacycloheptadec-7-en-2-one

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
5.122453629

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032729758398287

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
76.63669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7E)-1-oxacycloheptadec-7-en-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016950

> <GENERIC_NAME>
D6-Ambrettolide

$$$$