54456344
  -OEChem-05102416482D

 70 72  0     1  0  0  0  0  0999 V2000
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   13.8923    2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -1.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6603   -0.9330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -1.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.3923    2.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3301   -1.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3923    2.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7942   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2583    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1244    2.0670    0.0000 C   0  0  0  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
   16.9904    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8564    2.0670    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
   18.7224    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8917   -1.8714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7685   -1.8714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1836   -2.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822   -3.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1369   -1.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2617   -3.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588   -3.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7383   -3.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1369   -2.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0656   -0.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8598    1.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6569    1.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947   -0.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -0.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3142    2.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9157    1.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5229    2.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7258    2.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3335   -0.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5919    1.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3889    1.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2549    2.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4579    2.5419    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
   18.4124    1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2594    1.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0324    2.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 31  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 32  1  0  0  0  0
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  9 17  1  0  0  0  0
  9 33  1  0  0  0  0
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 10 18  1  0  0  0  0
 10 34  1  0  0  0  0
 11 19  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
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 17 23  1  0  0  0  0
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 17 46  1  0  0  0  0
 18 24  1  0  0  0  0
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 19 49  1  0  0  0  0
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 20 52  1  0  0  0  0
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 24 26  1  0  0  0  0
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 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 29  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 30  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
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 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54456344

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAEiQAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADRSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABABIAAAACAAAFAAACAAHLyKCOgAAAAAAAAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
bis[(3-pentyloxiran-2-yl)methyl] cyclohexane-1,2-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
cyclohexane-1,2-dicarboxylic acid bis[(3-pentyl-2-oxiranyl)methyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
bis[(3-pentyloxiran-2-yl)methyl] cyclohexane-1,2-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
bis[(3-pentyloxiran-2-yl)methyl] cyclohexane-1,2-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis[(3-pentyloxiran-2-yl)methyl] cyclohexane-1,2-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexane-1,2-dicarboxylic acid bis[(3-amyloxiran-2-yl)methyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H40O6/c1-3-5-7-13-19-21(29-19)15-27-23(25)17-11-9-10-12-18(17)24(26)28-16-22-20(30-22)14-8-6-4-2/h17-22H,3-16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WYLAJLYGTBSFGW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
424.28248899

> <PUBCHEM_MOLECULAR_FORMULA>
C24H40O6

> <PUBCHEM_MOLECULAR_WEIGHT>
424.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1C(O1)COC(=O)C2CCCCC2C(=O)OCC3C(O3)CCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1C(O1)COC(=O)C2CCCCC2C(=O)OCC3C(O3)CCCCC

> <PUBCHEM_CACTVS_TPSA>
77.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.28248899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <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>
10  18  3
11  19  3
12  20  3
7  21  3
8  22  3
9  17  3

$$$$