31271
  -OEChem-11232512582D

 68 67  0     0  0  0  0  0  0999 V2000
   14.9904   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -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  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  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
   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
   20.1865   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2500    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
    7.1962    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
   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
   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
   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
   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
   18.0560   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    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
   18.9220    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -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
   17.9870    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
    5.9316   -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
   19.7880   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851   -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
    3.3335    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
   17.1210   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    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
   20.6540    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
    3.2646   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6637   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    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
   11.1278   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -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
   13.6569   -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
   10.2617    0.7249    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
   22.4555   -0.5600    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
    2.3100    0.7869    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
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 18  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 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 23  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 24  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 22  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 25  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 26  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31271

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
296

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dioctyl hexanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
hexanedioic acid dioctyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dioctyl hexanedioate

> <PUBCHEM_IUPAC_NAME>
dioctyl hexanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dioctyl hexanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
adipic acid dioctyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NEHDRDVHPTWWFG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
370.30830982

> <PUBCHEM_MOLECULAR_FORMULA>
C22H42O4

> <PUBCHEM_MOLECULAR_WEIGHT>
370.6

> <PUBCHEM_SMILES>
CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC

> <PUBCHEM_CONNECTIVITY_SMILES>
CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.30830982

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
