442428
  -OEChem-05042401192D

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    5.1350   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671   -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
    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
   10.3312   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1796    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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    5.1350   -3.6796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2690   -2.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -3.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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
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   11.2269    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4651   -3.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1360   -4.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -3.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -1.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15  1  1  6  0  0  0
 18  1  1  6  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
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 19  4  1  1  0  0  0
  4 27  1  0  0  0  0
 16  5  1  1  0  0  0
  5 57  1  0  0  0  0
 17  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  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 32  1  0  0  0  0
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 13 35  2  0  0  0  0
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 14 73  1  0  0  0  0
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 15 19  1  0  0  0  0
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 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  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 25  1  1  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
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
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 28 63  1  0  0  0  0
 29 33  1  0  0  0  0
 29 64  1  0  0  0  0
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 31 35  1  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  1  0  0  0
 32 65  1  0  0  0  0
 34 35  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  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 68  1  0  0  0  0
 38 40  2  0  0  0  0
 38 69  1  0  0  0  0
 39 41  2  0  0  0  0
 39 71  1  0  0  0  0
 40 41  1  0  0  0  0
 40 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442428

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
884

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACRQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-7-[(2S,3R,4S,5S,6R)-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-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-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>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-7-[(2S,3R,4S,5S,6R)-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-(4-hydroxyphenyl)-5-oxidanyl-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-7-[(2S,3R,4S,5S,6R)-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-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DFPMSGMNTNDNHN-ZPHOTFPESA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
580.17920569

> <PUBCHEM_MOLECULAR_FORMULA>
C27H32O14

> <PUBCHEM_MOLECULAR_WEIGHT>
580.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)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](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
225

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
580.17920569

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
15  1  6
18  1  6
21  25  5
24  26  5
27  28  8
27  29  8
28  30  8
29  33  8
30  31  8
31  33  8
32  36  5
36  37  8
36  38  8
37  39  8
38  40  8
39  41  8
19  4  5
40  41  8
16  5  5
17  6  6
20  7  5
22  8  5
23  9  6

$$$$