68556881
  -OEChem-05102418522D

 53 55  0     1  0  0  0  0  0999 V2000
    5.5000    1.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157    0.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7405    3.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530    2.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477   -0.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454    1.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138    0.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397    1.6065    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7817    0.6668    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0977    2.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794    1.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157   -0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4701    1.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708    3.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7817   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860    3.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157   -2.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7817   -2.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -2.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    3.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157   -3.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7817    0.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    1.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694    4.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187   -1.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127   -1.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    1.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    4.4158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1356    3.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187   -2.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127   -2.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    3.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1847   -1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -3.8332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157   -4.4532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357   -3.8332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 41  1  0  0  0  0
  5 14  1  0  0  0  0
  5 45  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  2  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  2  0  0  0  0
 18 36  1  0  0  0  0
 19 25  1  0  0  0  0
 19 37  1  0  0  0  0
 20 26  2  0  0  0  0
 20 38  1  0  0  0  0
 21 28  2  0  0  0  0
 21 29  1  0  0  0  0
 22 27  2  0  0  0  0
 22 39  1  0  0  0  0
 23 27  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 30  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 31  1  0  0  0  0
 28 46  1  0  0  0  0
 29 32  2  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 33  2  0  0  0  0
 31 51  1  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68556881

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
714

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAACAAADFSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjaMNR6CeSCl4BELqYfLyPCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methylphenoxy)-2-(phenylcarbonyl)-2-(phenylcarbonyloxy)butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H20O8/c1-16-12-14-19(15-13-16)32-21(22(27)28)25(24(30)31,20(26)17-8-4-2-5-9-17)33-23(29)18-10-6-3-7-11-18/h2-15,21H,1H3,(H,27,28)(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
ONLIDPIEISYWTO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
448.11581759

> <PUBCHEM_MOLECULAR_FORMULA>
C25H20O8

> <PUBCHEM_MOLECULAR_WEIGHT>
448.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)OC(C(=O)O)C(C(=O)C2=CC=CC=C2)(C(=O)O)OC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)OC(C(=O)O)C(C(=O)C2=CC=CC=C2)(C(=O)O)OC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.11581759

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  14  3
13  17  8
13  18  8
15  19  8
15  20  8
17  22  8
18  23  8
19  25  8
20  26  8
21  28  8
21  29  8
22  27  8
23  27  8
24  25  8
24  26  8
28  31  8
29  32  8
31  33  8
32  33  8
9  11  3

$$$$