Mrv1572004221604252D          

 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
    1.1515   -0.8748    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
    0.1000    1.0380    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
    0.2389    0.2248    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
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012768

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1CCCCCCCCCCC(=O)OCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O4/c15-13-9-7-5-3-1-2-4-6-8-10-14(16)18-12-11-17-13/h1-12H2

> <INCHI_KEY>
GJJSUPSPZIZYPM-UHFFFAOYSA-N

> <FORMULA>
C14H24O4

> <MOLECULAR_WEIGHT>
256.342

> <EXACT_MASS>
256.167459253

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.585421381179504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dioxacyclohexadecane-5,16-dione

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.278329521333333

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.736794489374177

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
67.91420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dioxacyclohexadecane-5,16-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,4-Dioxacyclohexadecane-5,16-dione

> <CAS>
54982-83-1

$$$$