69859746
  -OEChem-05142405542D

 48 49  0     1  0  0  0  0  0999 V2000
    5.0981    0.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    1.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    2.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    3.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    3.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401    3.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    1.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -2.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3622    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2409    2.1282    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    3.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981   -0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981   -2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -3.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529    1.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6242    2.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    2.7652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781   -1.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081    0.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7797    3.8242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7181   -1.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081   -2.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.1378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.1378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   -4.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081   -4.3709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1350   -3.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  1  0  0  0  0
  6 40  1  0  0  0  0
  7 16  2  0  0  0  0
  8 21  1  0  0  0  0
  8 29  1  0  0  0  0
  9 19  2  0  0  0  0
 10 26  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69859746

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
662

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADFSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNNjaMNR6CcSAl4BELqYfL6PyOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2-m-anisoyl-2-m-anisoyloxy-succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O10/c1-28-13-7-3-5-11(9-13)15(21)20(19(26)27,16(22)17(23)24)30-18(25)12-6-4-8-14(10-12)29-2/h3-10,16,22H,1-2H3,(H,23,24)(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
MKZJQVCGIXBYBV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
418.08999677

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18O10

> <PUBCHEM_MOLECULAR_WEIGHT>
418.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C(=O)C(C(C(=O)O)O)(C(=O)O)OC(=O)C2=CC(=CC=C2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C(=O)C(C(C(=O)O)O)(C(=O)O)OC(=O)C2=CC(=CC=C2)OC

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.08999677

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  13  3
14  17  8
14  18  8
17  21  8
18  22  8
12  2  3
20  24  8
20  25  8
21  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$