10121947
  -OEChem-01262223372D

 74 78  0     1  0  0  0  0  0999 V2000
    5.1459   -3.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    3.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8779   -3.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    2.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459   -6.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -5.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    2.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    4.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8779   -5.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639    1.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -3.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473    5.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440   -0.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459   -2.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -0.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2081   -1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2081   -3.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459   -5.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2799   -4.6913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4037    2.8880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4075    3.8880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0119   -4.6913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2799   -3.6913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2678    2.3846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2755    4.3846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0119   -3.6913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1357    2.8813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4138   -3.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8779   -2.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0119   -0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0119   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8779   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940    0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939    0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6100   -2.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4760   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100   -3.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3420   -2.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4760   -3.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3420   -3.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4138   -5.8113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4760   -4.3113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2081   -4.3113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26  3  1  1  0  0  0
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 27  4  1  1  0  0  0
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 18  5  1  1  0  0  0
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 19  6  1  6  0  0  0
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 20  7  1  1  0  0  0
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 22  9  1  6  0  0  0
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 18 22  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
10121947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWGl4BUPuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(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]oxy]chromen-4-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BNSCASRSSGJHQH-DEFKTLOSSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
626.14829948

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30O17

> <PUBCHEM_MOLECULAR_WEIGHT>
626.5

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

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

> <PUBCHEM_CACTVS_TPSA>
286

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
626.14829948

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <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>
68

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  10  6
13  34  8
13  35  8
23  28  5
25  29  5
26  3  5
30  33  8
30  34  8
31  36  8
31  37  8
32  33  8
32  35  8
32  38  8
35  36  8
37  38  8
39  40  8
39  41  8
27  4  5
40  42  8
41  43  8
42  44  8
43  44  8
18  5  5
19  6  6
20  7  5
21  8  6
22  9  6

$$$$
