22136911
  -OEChem-05112415342D

 60 59  0     1  0  0  0  0  0999 V2000
    7.6984    2.9789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9927    2.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6060   -2.9789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1060   -2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1060    1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9720    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400    0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6060    0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381    1.3513    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2552    1.0249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7041    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9324    2.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1060   -0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5701    1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6060   -1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4362    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1060   -2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3022    1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    2.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5735    2.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617    0.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910    0.4258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810    0.0867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810    0.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3750    1.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537    1.4999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1026    2.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3056    2.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003   -0.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493   -0.0511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6311    0.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6311   -0.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2181    0.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381   -0.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4581    0.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    2.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    2.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306    1.7526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1716    0.8763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9687    0.8763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    1.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    0.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810   -1.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810   -0.8483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8347    2.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0376    2.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -0.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9922    0.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8391    1.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6122    1.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    0.4507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924   -0.7705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 22  1  0  0  0  0
  4 22  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 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 18  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 24  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
M  CHG  2   1  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
22136911

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
338

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyPCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-bis(2-methylhexyl)hexanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-bis(2-methylhexyl)hexanedioate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-bis(2-methylhexyl)hexanedioate

> <PUBCHEM_IUPAC_NAME>
2,2-bis(2-methylhexyl)hexanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-bis(2-methylhexyl)hexanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-bis(2-methylhexyl)adipate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H38O4/c1-5-7-10-16(3)14-20(19(23)24,13-9-12-18(21)22)15-17(4)11-8-6-2/h16-17H,5-15H2,1-4H3,(H,21,22)(H,23,24)/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
XZGHLWWUGPOPSS-UHFFFAOYSA-L

> <PUBCHEM_XLOGP3_AA>
7.7

> <PUBCHEM_EXACT_MASS>
340.26135963

> <PUBCHEM_MOLECULAR_FORMULA>
C20H36O4-2

> <PUBCHEM_MOLECULAR_WEIGHT>
340.5

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

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

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.26135963

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  16  3
9  15  3

$$$$