Mrv1533007131514012D          

 18 18  0  0  0  0            999 V2000
    5.0353   -1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -1.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    1.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783   -1.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    0.8507    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
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029789

> <DATABASE_NAME>
foodb

> <SMILES>
O=C1CCCCCCCCCOCCCCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O3/c16-15-11-7-4-2-1-3-5-8-12-17-13-9-6-10-14-18-15/h1-14H2

> <INCHI_KEY>
MKEIDVFLAWJKMY-UHFFFAOYSA-N

> <FORMULA>
C15H28O3

> <MOLECULAR_WEIGHT>
256.386

> <EXACT_MASS>
256.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
30.64166923642194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7-dioxacycloheptadecan-8-one

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.7918788623333324

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.122113629156955

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
73.0686

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7-dioxacycloheptadecan-8-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB029789

> <GENERIC_NAME>
11-Oxahexadecanolide

$$$$