70625482
  -OEChem-04262406102D

 67 66  0     0  0  0  0  0  0999 V2000
   14.0986    9.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6391   11.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0246    7.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   10.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5889    6.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5901    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1260    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8581    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9920    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4100   11.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5246   11.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9781   10.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5246   11.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7440    8.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9955    7.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0711   10.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9505    9.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0536    7.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3051    8.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7241    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8581    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5901    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8581    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5901    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7241    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7241    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9920    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0120   11.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9989   10.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9887   11.9151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3762   10.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5801   10.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3984    9.9964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    6.7668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    6.7668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    5.3169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    5.3169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7444   12.0837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730   10.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    5.3169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    5.3169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.7668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.7668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9639    7.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2338    8.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9208    7.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7074    8.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3351    9.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7949    7.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    6.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1271    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1271    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7241    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5901    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5891    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  1  0  0  0  0
  4 60  1  0  0  0  0
  5 25  1  0  0  0  0
  5 61  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
  8 26  2  0  0  0  0
  9 28  2  0  0  0  0
 10 36  1  0  0  0  0
 10 66  1  0  0  0  0
 11 37  1  0  0  0  0
 11 67  1  0  0  0  0
 12 36  2  0  0  0  0
 13 37  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  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
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  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 25  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  2  3  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 36  1  0  0  0  0
 31 33  2  0  0  0  0
 31 37  1  0  0  0  0
 32 34  1  0  0  0  0
 32 62  1  0  0  0  0
 33 35  1  0  0  0  0
 33 63  1  0  0  0  0
 34 35  2  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70625482

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIwCIAABgCIAiDSCAACAAAkAAAIiAEACMgJJjKANRCCcQAkwAEKuYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
adipic acid;phthalic acid;1,4,9-trioxacyclotridec-6-ene-5,8-dione

> <PUBCHEM_IUPAC_CAS_NAME>
hexanedioic acid;phthalic acid;1,4,9-trioxacyclotridec-6-ene-5,8-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
hexanedioic acid;phthalic acid;1,4,9-trioxacyclotridec-6-ene-5,8-dione

> <PUBCHEM_IUPAC_NAME>
hexanedioic acid;phthalic acid;1,4,9-trioxacyclotridec-6-ene-5,8-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexanedioic acid;phthalic acid;1,4,9-trioxacyclotridec-6-ene-5,8-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
adipic acid;phthalic acid;1,4,9-trioxacyclotridec-6-ene-5,8-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O5.C8H6O4.C6H10O4/c11-9-3-4-10(12)15-8-7-13-5-1-2-6-14-9;9-7(10)5-3-1-2-4-6(5)8(11)12;7-5(8)3-1-2-4-6(9)10/h3-4H,1-2,5-8H2;1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
CIZRENZMYOMJII-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
526.16864101

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30O13

> <PUBCHEM_MOLECULAR_WEIGHT>
526.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCOC(=O)C=CC(=O)OCCOC1.C1=CC=C(C(=C1)C(=O)O)C(=O)O.C(CCC(=O)O)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCOC(=O)C=CC(=O)OCCOC1.C1=CC=C(C(=C1)C(=O)O)C(=O)O.C(CCC(=O)O)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
211

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
526.16864101

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  29  1
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8

$$$$