71571447
  -OEChem-04282423312D

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    5.9150   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751   -1.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272   -3.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028   -3.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470   -0.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -2.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420    0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888   -0.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156    1.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9741    3.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2225   -1.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8066   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4150   -2.9657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4150   -2.9657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.1399   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478    0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    1.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5772   -1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630    1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311    2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7718    2.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7624    2.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714   -1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124   -2.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0635   -2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5653   -1.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6194   -3.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574   -0.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5149    4.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3514   -0.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3963   -2.9034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
 14  3  1  1  0  0  0
  3 41  1  0  0  0  0
 15  4  1  6  0  0  0
  4 42  1  0  0  0  0
 17  5  1  6  0  0  0
  5 43  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 21  2  0  0  0  0
  9 25  1  0  0  0  0
  9 50  1  0  0  0  0
 10 30  1  0  0  0  0
 10 51  1  0  0  0  0
 11 31  1  0  0  0  0
 11 52  1  0  0  0  0
 12 33  1  0  0  0  0
 12 53  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  6  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  1  0  0  0  0
 27 46  1  0  0  0  0
 28 32  2  0  0  0  0
 28 47  1  0  0  0  0
 29 30  2  0  0  0  0
 29 48  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71571447

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
758

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWGl4BUPuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(3R,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[(3R,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-oxolanyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-[(1<I>S</I>)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
3-[(3R,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(3R,4R,5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(3R,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16+,17+,19+,21?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OPJZLUXFQFQYAI-WGZLSVKXSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
464.09547607

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20O12

> <PUBCHEM_MOLECULAR_WEIGHT>
464.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)C(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)O)OC4[C@@H]([C@H]([C@H](O4)[C@H](CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
207

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.09547607

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
13  34  6
19  20  8
19  21  8
16  2  3
21  22  8
22  23  8
22  25  8
23  26  8
24  27  8
24  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  30  8
14  3  5
31  33  8
32  33  8
15  4  6
17  5  6
7  20  8
7  23  8

$$$$
