23146130
  -OEChem-05052411422D

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    8.9282    1.7320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -6.0622    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1962   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2320    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1962    3.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1962    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    4.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.7571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5885    3.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1711    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1711    1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    2.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038    1.9875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862    2.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711    3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711    4.7287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    0.2321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    0.2321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    4.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    2.8441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1711   -1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1711   -0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331    6.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    6.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    5.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3722    5.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522    6.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201    5.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    4.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    4.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1711   -2.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1711   -2.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -3.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1711   -4.7287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1711   -3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 32  1  0  0  0  0
  4 32  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 15  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 44  1  0  0  0  0
 13 16  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 17  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 21  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 28  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 28 29  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 30  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 30 31  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 31 32  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
M  CHG  2   1  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23146130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyPCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-bis(3,5,5-trimethylhexyl)decanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-bis(3,5,5-trimethylhexyl)decanedioate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-bis(3,5,5-trimethylhexyl)decanedioate

> <PUBCHEM_IUPAC_NAME>
2,2-bis(3,5,5-trimethylhexyl)decanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-bis(3,5,5-trimethylhexyl)decanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-bis(3,5,5-trimethylhexyl)sebacate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H54O4/c1-22(20-26(3,4)5)15-18-28(25(31)32,19-16-23(2)21-27(6,7)8)17-13-11-9-10-12-14-24(29)30/h22-23H,9-21H2,1-8H3,(H,29,30)(H,31,32)/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
YSLYSUBYABCHCL-UHFFFAOYSA-L

> <PUBCHEM_XLOGP3_AA>
11.2

> <PUBCHEM_EXACT_MASS>
452.38656014

> <PUBCHEM_MOLECULAR_FORMULA>
C28H52O4-2

> <PUBCHEM_MOLECULAR_WEIGHT>
452.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(CCCCCCCC(=O)[O-])(CCC(C)CC(C)(C)C)C(=O)[O-])CC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC(CCCCCCCC(=O)[O-])(CCC(C)CC(C)(C)C)C(=O)[O-])CC(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.38656014

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
11  19  3
12  20  3

$$$$