114627
  -OEChem-04262415002D

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    6.8671   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
   12.0910    2.3696    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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    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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   10.3666    4.3762    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
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    8.0622   -1.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19  1  1  6  0  0  0
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 20  4  1  1  0  0  0
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 17  5  1  1  0  0  0
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 18  6  1  6  0  0  0
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 21  7  1  1  0  0  0
  7 60  1  0  0  0  0
 23  8  1  1  0  0  0
  8 61  1  0  0  0  0
 24  9  1  6  0  0  0
  9 62  1  0  0  0  0
 10 26  1  0  0  0  0
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 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
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 22 49  1  0  0  0  0
 23 24  1  0  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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 35 68  1  0  0  0  0
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 37 39  1  0  0  0  0
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 39 41  2  0  0  0  0
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 41 42  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
114627

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
924

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACRQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWGl4BUPuQfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <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-2-(3,4-dihydroxyphenyl)-5-hydroxy-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]-2-(3,4-dihydroxyphenyl)-5-hydroxy-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-2-(3,4-dihydroxyphenyl)-5-hydroxy-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-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[3,4-bis(oxidanyl)phenyl]-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-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-2-(3,4-dihydroxyphenyl)-5-hydroxy-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OBKKEZLIABHSGY-DOYQYKRZSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
596.17412031

> <PUBCHEM_MOLECULAR_FORMULA>
C27H32O15

> <PUBCHEM_MOLECULAR_WEIGHT>
596.5

> <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)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)O)CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
245

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
596.17412031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

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

$$$$