21575482
  -OEChem-09062604142D

 64 67  0     1  0  0  0  0  0999 V2000
   10.3984   -1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1304   -2.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1304    0.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    0.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5945   -1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5945    0.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644   -1.1754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1304   -1.6754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9965   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8625   -1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9965   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7285   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8625    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7285   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5945   -2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644   -1.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6674   -1.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0524    0.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6538   -0.2831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8625   -2.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4595    0.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6674   -2.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8625    0.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712    1.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1304    0.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0184    1.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    1.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784    1.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903   -2.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1103   -3.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5945    0.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9745   -2.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5945   -3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2145   -2.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    3.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 16  1  0  0  0  0
 13  2  1  6  0  0  0
  2 47  1  0  0  0  0
  3 15  1  0  0  0  0
  3 50  1  0  0  0  0
  4 24  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7 25  1  0  0  0  0
  7 38  1  0  0  0  0
  8 27  1  0  0  0  0
  8 59  1  0  0  0  0
  9 31  2  0  0  0  0
 10 32  1  0  0  0  0
 10 63  1  0  0  0  0
 11 34  1  0  0  0  0
 11 64  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 41  1  0  0  0  0
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 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 25  1  0  0  0  0
 17 43  1  0  0  0  0
 18 26  2  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
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 23 46  1  0  0  0  0
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 25 27  2  0  0  0  0
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 26 48  1  0  0  0  0
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 29 33  2  0  0  0  0
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 30 49  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
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 34 35  2  0  0  0  0
 35 52  1  0  0  0  0
 36 53  1  0  0  0  0
 36 54  1  0  0  0  0
 36 55  1  0  0  0  0
 37 56  1  0  0  0  0
 37 57  1  0  0  0  0
 37 58  1  0  0  0  0
 38 60  1  0  0  0  0
 38 61  1  0  0  0  0
 38 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21575482

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
807

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNNzaGNRqCeWOl4BULuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-2-[4-[(1S,2S)-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-(hydroxymethyl)ethoxy]-3,5-dimethoxy-phenyl]chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5,7-dihydroxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(1<I>S</I>,2<I>S</I>)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5,7-dihydroxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
2-[4-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5,7-dihydroxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,5-dimethoxy-4-[(1S,2S)-1-(3-methoxy-4-oxidanyl-phenyl)-1,3-bis(oxidanyl)propan-2-yl]oxy-phenyl]-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-2-[4-[(1S,2S)-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-methylol-ethoxy]-3,5-dimethoxy-phenyl]chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3/t24-,26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WXNJNHFYIWEHIL-AHWVRZQESA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
526.14751164

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26O11

> <PUBCHEM_MOLECULAR_WEIGHT>
526.5

> <PUBCHEM_SMILES>
COC1=CC(=CC(=C1O[C@@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O)O

> <PUBCHEM_CACTVS_TPSA>
164

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
526.14751164

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12  1  5
14  17  8
14  18  8
16  19  8
16  20  8
17  25  8
18  26  8
19  22  8
13  2  6
20  23  8
21  22  8
21  23  8
24  30  8
25  27  8
26  27  8
28  29  8
28  31  8
28  32  8
29  33  8
30  31  8
32  35  8
33  34  8
34  35  8
4  24  8
4  29  8

$$$$
