25245680
  -OEChem-05132406132D

 75 78  0     1  0  0  0  0  0999 V2000
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    5.1350   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -4.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -3.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -4.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651   -3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -2.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -2.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4651   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8015   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5991   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3312   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18  1  1  6  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
 16  4  1  6  0  0  0
  4 57  1  0  0  0  0
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  5 27  1  0  0  0  0
 17  6  1  1  0  0  0
  6 58  1  0  0  0  0
 19  7  1  1  0  0  0
  7 59  1  0  0  0  0
 22  8  1  1  0  0  0
  8 60  1  0  0  0  0
 23  9  1  6  0  0  0
  9 61  1  0  0  0  0
 10 25  1  0  0  0  0
 10 62  1  0  0  0  0
 11 30  1  0  0  0  0
 11 69  1  0  0  0  0
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 12 70  1  0  0  0  0
 13 33  2  0  0  0  0
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 14 75  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
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 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  6  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  1  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
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 27 29  1  0  0  0  0
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 28 63  1  0  0  0  0
 29 30  2  0  0  0  0
 29 64  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 35 36  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 71  1  0  0  0  0
 38 40  2  0  0  0  0
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 40 41  1  0  0  0  0
 40 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25245680

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
827

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAAABQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[(3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[[(3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[(3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[4-[(3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[(3S,4R,5R,6S)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,6-bis(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[(3S,4R,5R,6S)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18-,20-,21-,22+,23+,24+,25-,26-,27?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CWBZAESOUBENAP-UEOJRISESA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
582.19485575

> <PUBCHEM_MOLECULAR_FORMULA>
C27H34O14

> <PUBCHEM_MOLECULAR_WEIGHT>
582.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=C(C=C4)O)O)CO)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=C(C=C4)O)O)CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
236

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
582.19485575

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15  1  5
18  1  6
21  25  6
24  26  5
27  28  8
27  29  8
28  31  8
29  30  8
30  32  8
31  32  8
36  37  8
36  38  8
37  39  8
38  40  8
39  41  8
16  4  6
40  41  8
20  5  3
17  6  5
19  7  5
22  8  5
23  9  6

$$$$