Mrv0541 05061307492D          

 17 17  0  0  0  0            999 V2000
    1.2843   -2.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -1.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -1.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002   -1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616   -0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912    1.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321    3.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    1.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012864

> <DATABASE_NAME>
foodb

> <SMILES>
O=C1CCCCCCCCCCCCCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2

> <INCHI_KEY>
FKUPPRZPSYCDRS-UHFFFAOYSA-N

> <FORMULA>
C15H28O2

> <MOLECULAR_WEIGHT>
240.3816

> <EXACT_MASS>
240.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.69284000431242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-oxacyclohexadecan-2-one

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
5.039806620666666

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0327278744240385

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
70.91909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
exaltolide

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012864

> <GENERIC_NAME>
Exaltolide

$$$$