101064233
  -OEChem-04282423182D

 82 86  0     1  0  0  0  0  0999 V2000
    7.7331   -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
    8.5991   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8613   -1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8613    0.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.3312    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0911   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0911    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1972   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.8671   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    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
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3437    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690   -0.6300    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
    7.4040    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32  1  1  6  0  0  0
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 37  2  1  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
101064233

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB8PgAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAACBVAAAGgAACAAADRSgmAIwDoAABgCIAiDSCAICAAAgIAAIiAFGiMgJJjKCMRaCcAEkwBELuYfL6PyOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[(1S,2R)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(1S,2R)-3-[[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-oxomethyl]-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalen-2-yl]-oxomethoxy]-3-(3,4-dihydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[(1<I>S</I>,2<I>R</I>)-3-[(1<I>R</I>)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[(1S,2R)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-3-[3,4-bis(oxidanyl)phenyl]-2-[[(1S,2R)-1-[3,4-bis(oxidanyl)phenyl]-3-[(2R)-3-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxycarbonyl-6,7-bis(oxidanyl)-1,2-dihydronaphthalen-2-yl]carbonyloxy]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[(1S,2R)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H30O16/c37-21-4-1-15(7-24(21)40)9-29(33(45)46)51-35(49)20-11-18-13-27(43)28(44)14-19(18)31(17-3-6-23(39)26(42)12-17)32(20)36(50)52-30(34(47)48)10-16-2-5-22(38)25(41)8-16/h1-8,11-14,29-32,37-44H,9-10H2,(H,45,46)(H,47,48)/t29-,30+,31+,32+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VKWZFIDWHLCPHJ-ZLESDFJESA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
718.15338487

> <PUBCHEM_MOLECULAR_FORMULA>
C36H30O16

> <PUBCHEM_MOLECULAR_WEIGHT>
718.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C2C(C3=CC(=C(C=C3C=C2C(=O)OC(CC4=CC(=C(C=C4)O)O)C(=O)O)O)O)C5=CC(=C(C=C5)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C[C@@H](C(=O)O)OC(=O)[C@@H]2[C@H](C3=CC(=C(C=C3C=C2C(=O)O[C@H](CC4=CC(=C(C=C4)O)O)C(=O)O)O)O)C5=CC(=C(C=C5)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
289

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
718.15338487

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
32  1  6
17  21  6
18  24  5
19  22  8
19  25  8
37  2  5
21  27  8
21  29  8
22  26  8
25  30  8
26  31  8
27  33  8
29  34  8
30  31  8
33  35  8
34  35  8
40  43  8
40  44  8
41  45  8
41  46  8
43  47  8
44  48  8
45  50  8
46  51  8
47  49  8
48  49  8
50  52  8
51  52  8

$$$$
