24096
  -OEChem-05102410482D

 50 49  0     0  0  0  0  0  0999 V2000
    3.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    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    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
    7.1962   -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
    6.3301    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
    5.4641   -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
    4.5981    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
    2.8660    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
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    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
   14.1244   -1.2500    0.0000 C   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
    7.6636    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
    6.7976   -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
   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
    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
   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
    5.0656   -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
   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
    2.8660   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5874   -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
    1.4631   -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
    3.4860    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3004   -0.2869    0.0000 H   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
   14.6804    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5044   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7444   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24096

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diisopropyl decanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
decanedioic acid dipropan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dipropan-2-yl decanedioate

> <PUBCHEM_IUPAC_NAME>
dipropan-2-yl decanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dipropan-2-yl decanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sebacic acid diisopropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H30O4/c1-13(2)19-15(17)11-9-7-5-6-8-10-12-16(18)20-14(3)4/h13-14H,5-12H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
XFKBBSZEQRFVSL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
286.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C16H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
286.41

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC(=O)CCCCCCCCC(=O)OC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC(=O)CCCCCCCCC(=O)OC(C)C

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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

$$$$