457869
  -OEChem-04252413052D

 42 42  0     0  0  0  0  0  0999 V2000
    4.5981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
457869

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
226

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAMACAAABAAIAACQCAAAAAAAAAAAAAEAAAAQABIAAAAgAAAEAAAEAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-dioxacyclohexadecane-4,16-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-dioxacyclohexadecane-4,16-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-dioxacyclohexadecane-4,16-dione

> <PUBCHEM_IUPAC_NAME>
1,3-dioxacyclohexadecane-4,16-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dioxacyclohexadecane-4,16-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-dioxacyclohexadecane-4,16-quinone

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

> <PUBCHEM_IUPAC_INCHIKEY>
BAJZDJVNEWQMHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
256.16745924

> <PUBCHEM_MOLECULAR_FORMULA>
C14H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
256.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCCCC(=O)OCOC(=O)CCCCC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCCCC(=O)OCOC(=O)CCCCC1

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.16745924

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$