163321590
  -OEChem-09292208512D

 95100  0     1  0  0  0  0  0999 V2000
    6.8671   -3.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -6.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -7.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    4.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549    3.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5215    6.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8011    7.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4984    4.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692    7.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    4.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -3.2787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.7787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -4.2787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.7787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -4.7787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.7787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -5.7787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -6.2787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -5.7787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6497    5.7426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7896    6.2526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6382    4.7426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9178    5.7626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7664    4.2527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    6.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.9687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -5.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -6.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -6.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.8038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7365   -6.7536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -6.7536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6569    6.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3300    6.5563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1787    5.0464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    5.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2998    3.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -4.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -6.8987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -7.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483    6.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388    5.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    6.8525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3416    7.5563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0389    4.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    7.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    3.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    4.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    1.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
 26  1  1  6  0  0  0
  2 27  1  0  0  0  0
  2 29  1  0  0  0  0
  3 26  1  0  0  0  0
  3 32  1  0  0  0  0
 27  4  1  6  0  0  0
  4 40  1  0  0  0  0
 24  5  1  6  0  0  0
  5 72  1  0  0  0  0
 25  6  1  1  0  0  0
  6 75  1  0  0  0  0
 28  7  1  1  0  0  0
  7 77  1  0  0  0  0
 30  8  1  6  0  0  0
  8 78  1  0  0  0  0
 31  9  1  1  0  0  0
  9 79  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 33  1  0  0  0  0
 11 82  1  0  0  0  0
 39 12  1  6  0  0  0
 12 44  1  0  0  0  0
 13 34  1  0  0  0  0
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 35 14  1  6  0  0  0
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 37 16  1  1  0  0  0
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 17 42  1  0  0  0  0
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 18 41  1  0  0  0  0
 18 87  1  0  0  0  0
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 20 48  1  0  0  0  0
 20 91  1  0  0  0  0
 21 49  1  0  0  0  0
 21 92  1  0  0  0  0
 22 55  1  0  0  0  0
 22 95  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 25 29  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 30  1  0  0  0  0
 28 61  1  0  0  0  0
 29 33  1  6  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 30 63  1  0  0  0  0
 31 32  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  1  6  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 70  1  0  0  0  0
 36 38  1  0  0  0  0
 36 71  1  0  0  0  0
 37 39  1  0  0  0  0
 37 73  1  0  0  0  0
 38 41  1  6  0  0  0
 38 74  1  0  0  0  0
 39 76  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 41 80  1  0  0  0  0
 41 81  1  0  0  0  0
 42 47  1  0  0  0  0
 43 46  1  0  0  0  0
 44 45  1  0  0  0  0
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 47 51  2  0  0  0  0
 47 52  1  0  0  0  0
 48 50  1  0  0  0  0
 49 50  2  0  0  0  0
 50 88  1  0  0  0  0
 51 53  1  0  0  0  0
 51 89  1  0  0  0  0
 52 54  2  0  0  0  0
 52 90  1  0  0  0  0
 53 55  2  0  0  0  0
 53 93  1  0  0  0  0
 54 55  1  0  0  0  0
 54 94  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163321590

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
22

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
3-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2R,3S,4R,5R,6S)-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-8-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-methylol-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H40O22/c34-6-13-17(40)21(44)24(47)31(49-13)53-27-12(39)5-11(38)16-20(43)29(26(52-28(16)27)9-1-3-10(37)4-2-9)54-33-30(23(46)19(42)15(8-36)51-33)55-32-25(48)22(45)18(41)14(7-35)50-32/h1-5,13-15,17-19,21-25,30-42,44-48H,6-8H2/t13-,14+,15+,17-,18+,19+,21+,22-,23-,24-,25+,30+,31+,32-,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IQGKZHYKAGWLNS-IRAKHTCESA-N

> <PUBCHEM_XLOGP3_AA>
-3

> <PUBCHEM_EXACT_MASS>
788.20112290

> <PUBCHEM_MOLECULAR_FORMULA>
C33H40O22

> <PUBCHEM_MOLECULAR_WEIGHT>
788.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
365

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
788.20112290

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <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>
23  1  5
26  1  6
39  12  6
35  14  6
36  15  5
37  16  5
17  42  8
17  45  8
29  33  6
32  34  6
38  41  6
27  4  6
40  42  8
40  43  8
43  46  8
44  45  8
44  48  8
45  46  8
46  49  8
47  51  8
47  52  8
48  50  8
49  50  8
24  5  6
51  53  8
52  54  8
53  55  8
54  55  8
25  6  5
28  7  5
30  8  6
31  9  5

$$$$
