19777735
  -OEChem-04272401062D

 35 36  0     1  0  0  0  0  0999 V2000
    6.3301    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -3.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -3.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -3.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3566    1.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1711    3.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    3.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19777735

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADRSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABABIAAAACAAAFAAACAAHLyKCOgAAAAAAAAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O1-methyl O2-(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
cyclohexane-1,2-dicarboxylic acid O1-methyl ester O2-(2-oxiranylmethyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-<I>O</I>-methyl 2-<I>O</I>-(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
1-O-methyl 2-O-(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O1-methyl O2-(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexane-1,2-dicarboxylic acid O2-glycidyl ester O1-methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O5/c1-15-11(13)9-4-2-3-5-10(9)12(14)17-7-8-6-16-8/h8-10H,2-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZZLGRRVVPGDWDO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
242.11542367

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18O5

> <PUBCHEM_MOLECULAR_WEIGHT>
242.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1CCCCC1C(=O)OCC2CO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1CCCCC1C(=O)OCC2CO2

> <PUBCHEM_CACTVS_TPSA>
65.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.11542367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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

> <PUBCHEM_BONDANNOTATIONS>
13  16  3
6  12  3
7  14  3

$$$$