23372301
  -OEChem-04242416492D

 78 77  0     0  0  0  0  0  0999 V2000
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    2.0000   -0.0670    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8301    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3051   -6.0277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2101    6.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0201    7.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    7.0512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    5.8752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    6.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    7.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -7.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -7.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -7.0512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7101   -6.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -7.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 26  1  0  0  0  0
  4 26  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 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 19  1  0  0  0  0
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 12 43  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
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 20  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 21  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 26  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 23  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 24  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 25  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 65  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
M  CHG  2   1  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23372301

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyPCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-bis(8-methylnonyl)hexanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-bis(8-methylnonyl)hexanedioate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-bis(8-methylnonyl)hexanedioate

> <PUBCHEM_IUPAC_NAME>
2,2-bis(8-methylnonyl)hexanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-bis(8-methylnonyl)hexanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-bis(8-methylnonyl)adipate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H50O4/c1-22(2)16-11-7-5-9-13-19-26(25(29)30,21-15-18-24(27)28)20-14-10-6-8-12-17-23(3)4/h22-23H,5-21H2,1-4H3,(H,27,28)(H,29,30)/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
WIDNTISHWGZKSX-UHFFFAOYSA-L

> <PUBCHEM_XLOGP3_AA>
11

> <PUBCHEM_EXACT_MASS>
424.35526001

> <PUBCHEM_MOLECULAR_FORMULA>
C26H48O4-2

> <PUBCHEM_MOLECULAR_WEIGHT>
424.7

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

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

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.35526001

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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

$$$$