67512896
  -OEChem-04232408052D

 32 32  0     1  0  0  0  0  0999 V2000
    5.4641   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67512896

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAICCAAkIAAIiAFGCMgNNzaENR6CcWAl4BELqYfLyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-3-(2-methoxybenzoyl)oxy-butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-3-[(2-methoxyphenyl)-oxomethoxy]butanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-3-(2-methoxybenzoyl)oxybutanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-3-(2-methoxybenzoyl)oxybutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-methoxyphenyl)carbonyloxy-3-oxidanyl-butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-3-o-anisoyloxy-succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12O8/c1-19-7-5-3-2-4-6(7)12(18)20-9(11(16)17)8(13)10(14)15/h2-5,8-9,13H,1H3,(H,14,15)(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
KLEGJGQQSFLSCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
284.05321734

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12O8

> <PUBCHEM_MOLECULAR_WEIGHT>
284.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C(=O)OC(C(C(=O)O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C(=O)OC(C(C(=O)O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.05321734

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11  14  8
11  16  8
14  17  8
16  18  8
17  19  8
18  19  8
10  2  3
9  12  3

$$$$