Mrv1652306031608352D          

 18 18  0  0  0  0            999 V2000
    3.4726   -1.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378   -2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641   -1.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171    1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349    1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474    0.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    2.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    1.2785    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
 10  7  1  0  0  0  0
 11  9  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
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044808

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1CCCCCCCCCCC(=O)OCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h1-13H2

> <INCHI_KEY>
QFRZEGADDLNLLM-UHFFFAOYSA-N

> <FORMULA>
C15H26O3

> <MOLECULAR_WEIGHT>
254.37

> <EXACT_MASS>
254.188194697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
29.85698849904009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-oxacyclohexadecane-2,13-dione

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.8605888953333327

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.16160012510252

> <JCHEM_PKA_STRONGEST_BASIC>
-6.86151266389675

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
71.56049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-oxacyclohexadecane-2,13-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
oxacyclohexadecane-2,13-dione

> <CAS>
38223-29-9

$$$$