10817284
  -OEChem-06252205322D

 72 76  0     1  0  0  0  0  0999 V2000
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    7.7331   -2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4651   -0.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    1.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    1.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    2.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987    4.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9790    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8948    2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7628    2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    2.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987    3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3589    2.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666    4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307    3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -4.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -4.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8681   -1.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0021   -0.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  1  1  6  0  0  0
 19  1  1  6  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
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  3 23  1  0  0  0  0
 17  4  1  1  0  0  0
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 21  5  1  1  0  0  0
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 18  6  1  6  0  0  0
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 20  7  1  1  0  0  0
  7 59  1  0  0  0  0
 22  8  1  6  0  0  0
  8 60  1  0  0  0  0
 24  9  1  1  0  0  0
  9 61  1  0  0  0  0
 10 26  1  0  0  0  0
 10 62  1  0  0  0  0
 11 27  1  0  0  0  0
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 16 21  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  1  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
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 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
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 29 31  2  0  0  0  0
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 33 34  1  0  0  0  0
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 35 37  1  0  0  0  0
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 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
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 39 41  2  0  0  0  0
 39 69  1  0  0  0  0
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 41 42  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
10817284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
956

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O15/c28-8-17-20(33)22(35)24(37)26(40-17)42-25-23(36)21(34)18(9-29)41-27(25)38-12-5-13(31)19-14(32)7-15(39-16(19)6-12)10-1-3-11(30)4-2-10/h1-7,17-18,20-31,33-37H,8-9H2/t17-,18-,20-,21-,22+,23+,24-,25-,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QMAISBPLGVOOOA-BYJQLNSESA-N

> <PUBCHEM_XLOGP3>
-1.7

> <PUBCHEM_EXACT_MASS>
594.15847025

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30O15

> <PUBCHEM_MOLECULAR_WEIGHT>
594.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
245

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
594.15847025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
16  1  6
19  1  6
12  31  8
12  35  8
23  26  5
25  27  6
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
33  34  8
34  36  8
35  36  8
37  38  8
37  39  8
38  40  8
39  41  8
17  4  5
40  42  8
41  42  8
21  5  5
18  6  6
20  7  5
22  8  6
24  9  5

$$$$
