69934456
  -OEChem-05251302192D

 48 49  0     1  0  0  0  0  0999 V2000
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 18  1  0  0  0  0
 12  2  1  1  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 41  1  0  0  0  0
  4 13  1  0  0  0  0
  4 42  1  0  0  0  0
  5 14  2  0  0  0  0
  6 13  2  0  0  0  0
  7 24  1  0  0  0  0
  7 30  1  0  0  0  0
  8 23  1  0  0  0  0
  8 29  1  0  0  0  0
  9 18  2  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 25  2  0  0  0  0
 21 36  1  0  0  0  0
 22 26  2  0  0  0  0
 22 35  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 28  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 43  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69934456

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAICCAAkIAAIiAFGCMgNJjaENR6CcSAl4BELqYfLyDCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-2,3-bis[(3-methoxyphenyl)-oxomethoxy]butanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]butanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2,3-bis[(3-methoxyphenyl)carbonyloxy]butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-2,3-bis(m-anisoyloxy)succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O10/c1-27-13-7-3-5-11(9-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-6-4-8-14(10-12)28-2/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HQKXUDXRTVHIIH-HZPDHXFCSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
418.089997

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18O10

> <PUBCHEM_MOLECULAR_WEIGHT>
418.35092

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC(=CC=C2)OC)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.089997

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  5
15  19  8
15  21  8
16  20  8
16  22  8
19  24  8
12  2  5
20  23  8
21  25  8
22  26  8
23  27  8
24  28  8
25  28  8
26  27  8

$$$$