168798
  -OEChem-04192420132D

 57 56  0     0  0  0  0  0  0999 V2000
    1.8360    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335   11.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   12.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    9.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   11.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   13.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036   11.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036   10.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376   12.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   11.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376   10.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   10.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7498   11.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7498   10.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   12.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    2.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    2.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    2.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    1.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370    1.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    5.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    5.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    6.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    6.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    5.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    5.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376   12.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376    9.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346   10.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    6.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026   11.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 42  1  0  0  0  0
  2 14  1  0  0  0  0
  2 43  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 23  1  0  0  0  0
  4 55  1  0  0  0  0
  5 24  1  0  0  0  0
  5 56  1  0  0  0  0
  6 23  2  0  0  0  0
  7 24  2  0  0  0  0
  8 29  2  0  0  0  0
  9 30  2  0  0  0  0
 10 31  1  0  0  0  0
 10 57  1  0  0  0  0
 11 31  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 24  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 21 29  1  0  0  0  0
 22 27  1  0  0  0  0
 22 30  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 26 28  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168798

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGgAACAAADgCgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgINjKANRiCcQAlwAEIuYeL7viOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
adipic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxoisobenzofuran-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethylpropane-1,3-diol;1,3-dioxo-5-isobenzofurancarboxylic acid;hexanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid

> <PUBCHEM_IUPAC_NAME>
2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(oxidanylidene)-2-benzofuran-5-carboxylic acid;2,2-dimethylpropane-1,3-diol;hexanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
adipic acid;2,2-dimethylpropane-1,3-diol;trimellitic anhydride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H4O5.C6H10O4.C5H12O2/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;7-5(8)3-1-2-4-6(9)10;1-5(2,3-6)4-7/h1-3H,(H,10,11);1-4H2,(H,7,8)(H,9,10);6-7H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DFWYGRJGKCRVOW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
442.14751164

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O11

> <PUBCHEM_MOLECULAR_WEIGHT>
442.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CO)CO.C1=CC2=C(C=C1C(=O)O)C(=O)OC2=O.C(CCC(=O)O)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CO)CO.C1=CC2=C(C=C1C(=O)O)C(=O)OC2=O.C(CCC(=O)O)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
196

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.14751164

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  22  8
21  25  8
22  27  8
25  26  8
26  28  8
27  28  8

$$$$