7641
 OpenBabel05082101102D

 68 67  0  0  1  0  0  0  0  0999 V2000
   13.2583    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
   12.3923   -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
   14.9904    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
   15.8564   -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
   14.9904    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
   16.7224    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
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    6.3301    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
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    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
   10.6603   -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
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    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4579   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7783    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3798    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -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
    6.7287    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   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
    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
   16.1664    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5464    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
   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
   10.1928    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5297   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7645   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  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 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 17  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
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 15 23  1  0  0  0  0
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 20 22  1  0  0  0  0
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 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7641

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
320

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
bis(2-ethylhexyl) hexanedioate

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
bis(2-ethylhexyl) hexanedioate

>  <PUBCHEM_IUPAC_NAME>
bis(2-ethylhexyl) hexanedioate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(2-ethylhexyl) hexanedioate

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SAOKZLXYCUGLFA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.8

>  <PUBCHEM_EXACT_MASS>
370.30831

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H42O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
370.6

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

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

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.30831

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <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

$$$$
