31218
  -OEChem-04242420122D

 80 79  0     1  0  0  0  0  0999 V2000
   16.7224    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.3205   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    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
   20.1865    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -0.2500    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
   12.3923   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526   -0.2500    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
   14.9904    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    0.2500    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
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   18.9220   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1899   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9248    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6305    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0105    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2286   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6086    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 27  2  0  0  0  0
  4 28  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
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  6 32  1  0  0  0  0
  7 11  1  0  0  0  0
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  7 34  1  0  0  0  0
  8 12  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 25  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
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 10 39  1  0  0  0  0
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 16 52  1  0  0  0  0
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 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
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 20 24  1  0  0  0  0
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 20 60  1  0  0  0  0
 21 29  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 30  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
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 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 28  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31218

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
bis(2-ethylhexyl) decanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
decanedioic acid bis(2-ethylhexyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
bis(2-ethylhexyl) decanedioate

> <PUBCHEM_IUPAC_NAME>
bis(2-ethylhexyl) decanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(2-ethylhexyl) decanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sebacic acid bis(2-ethylhexyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
VJHINFRRDQUWOJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
426.37091007

> <PUBCHEM_MOLECULAR_FORMULA>
C26H50O4

> <PUBCHEM_MOLECULAR_WEIGHT>
426.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.37091007

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
5  9  3
6  10  3

$$$$