5281764
  -OEChem-05231317332D

 52 53  0     1  0  0  0  0  0999 V2000
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    7.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  1 17  1  0  0  0  0
 13  2  1  1  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 47  1  0  0  0  0
  4 16  1  0  0  0  0
  4 48  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 29  1  0  0  0  0
  9 49  1  0  0  0  0
 10 30  1  0  0  0  0
 10 50  1  0  0  0  0
 11 33  1  0  0  0  0
 11 52  1  0  0  0  0
 12 34  1  0  0  0  0
 12 51  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 25  2  0  0  0  0
 19 27  1  0  0  0  0
 20 24  1  0  0  0  0
 20 26  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
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 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 29  1  0  0  0  0
 25 41  1  0  0  0  0
 26 30  1  0  0  0  0
 26 42  1  0  0  0  0
 27 31  2  0  0  0  0
 27 43  1  0  0  0  0
 28 32  2  0  0  0  0
 28 44  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 33  1  0  0  0  0
 31 45  1  0  0  0  0
 32 34  1  0  0  0  0
 32 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281764

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
740

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIwDoAABgCIAiDSCAICAAAgIAAIiAFGiMgJJjaCMRaCcAEl4BELuYfDwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-2,3-bis[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]butanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2,3-bis[[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy]butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YDDGKXBLOXEEMN-IABMMNSOSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
474.079826

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18O12

> <PUBCHEM_MOLECULAR_WEIGHT>
474.37112

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)C(=O)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
208

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.079826

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
136

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  5
19  25  8
19  27  8
13  2  5
20  26  8
20  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  33  8
30  34  8
31  33  8
32  34  8

$$$$