7642
 OpenBabel05082101102D

 77 76  0  0  1  0  0  0  0  0999 V2000
   15.8564   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.4545    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9779   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3764   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7645   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7426   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3626    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 26  2  0  0  0  0
  4 27  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 30  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 31  1  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 22  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 23  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 18  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 19  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 20  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 21  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 28  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 29  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 24  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 25  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 26  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 27  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 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
M  END
>  <PUBCHEM_COMPOUND_CID>
7642

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
358

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
bis(2-ethylhexyl) nonanedioate

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
bis(2-ethylhexyl) nonanedioate

>  <PUBCHEM_IUPAC_NAME>
bis(2-ethylhexyl) nonanedioate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(2-ethylhexyl) nonanedioate

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H48O4/c1-5-9-16-22(7-3)20-28-24(26)18-14-12-11-13-15-19-25(27)29-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZDWGXBPVPXVXMQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.5

>  <PUBCHEM_EXACT_MASS>
412.35526

>  <PUBCHEM_MOLECULAR_FORMULA>
C25H48O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
412.6

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

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

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.35526

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <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

$$$$
