69954523
  -OEChem-05082411222D

 38 38  0     0  0  0  0  0  0999 V2000
    1.7320    4.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8287    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8287    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    3.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    4.6611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    2.4959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    3.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    4.6611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    3.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9637    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9637    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2147    6.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    6.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028    6.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8297    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8287    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  2  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69954523

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
247

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAAAAAADASgmAIyDoAABACIAiDSCAICCAAkIAAIiAFGCMgNJjKENR6CMSAkwBEKqYfKyDCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-dioxan-2-one;ethyl 3-methoxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-dioxan-2-one;3-methoxybenzoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-dioxan-2-one;ethyl 3-methoxybenzoate

> <PUBCHEM_IUPAC_NAME>
1,4-dioxan-2-one;ethyl 3-methoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-dioxan-2-one;ethyl 3-methoxybenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-dioxan-2-one;3-methoxybenzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O3.C4H6O3/c1-3-13-10(11)8-5-4-6-9(7-8)12-2;5-4-3-6-1-2-7-4/h4-7H,3H2,1-2H3;1-3H2

> <PUBCHEM_IUPAC_INCHIKEY>
DNAGCODTOPWRAX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
282.11033829

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18O6

> <PUBCHEM_MOLECULAR_WEIGHT>
282.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC(=CC=C1)OC.C1COC(=O)CO1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC(=CC=C1)OC.C1COC(=O)CO1

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.11033829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  14  8
12  13  8
13  15  8
14  16  8
15  16  8

$$$$