69954705
  -OEChem-04252406492D

 48 49  0     1  0  0  0  0  0999 V2000
    4.3100    0.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4376    1.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780    1.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    3.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796    3.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    3.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -3.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -3.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.2641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4528    2.0302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9440    0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -1.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -2.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -3.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100   -3.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    1.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469   -0.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -0.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361    2.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469   -2.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -2.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -1.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    0.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917    3.7261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.7369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300   -1.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680   -3.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -4.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -4.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100   -3.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300   -3.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100   -2.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 19  1  0  0  0  0
 12  2  1  6  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 23  1  0  0  0  0
  8 29  1  0  0  0  0
  9 19  2  0  0  0  0
 10 28  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
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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>
69954705

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADFSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNNjaMNR6CcSAl4BELqYfL7PzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-3-hydroxy-2-(4-methoxybenzoyl)-2-(4-methoxybenzoyl)oxy-butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-3-hydroxy-2-[(4-methoxyphenyl)-oxomethoxy]-2-[(4-methoxyphenyl)-oxomethyl]butanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-3-hydroxy-2-(4-methoxybenzoyl)-2-(4-methoxybenzoyl)oxybutanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-3-hydroxy-2-(4-methoxybenzoyl)-2-(4-methoxybenzoyl)oxybutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2-(4-methoxyphenyl)carbonyl-2-(4-methoxyphenyl)carbonyloxy-3-oxidanyl-butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-3-hydroxy-2-p-anisoyl-2-p-anisoyloxy-succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O10/c1-28-13-7-3-11(4-8-13)15(21)20(19(26)27,16(22)17(23)24)30-18(25)12-5-9-14(29-2)10-6-12/h3-10,16,22H,1-2H3,(H,23,24)(H,26,27)/t16-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BKBUVEBPAVWODB-JXFKEZNVSA-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=C(C=C1)C(=O)C(C(C(=O)O)O)(C(=O)O)OC(=O)C2=CC=C(C=C2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C(=O)[C@]([C@H](C(=O)O)O)(C(=O)O)OC(=O)C2=CC=C(C=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>
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  6
14  17  8
14  18  8
17  21  8
18  22  8
12  2  6
20  24  8
20  25  8
21  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$