474541
  -OEChem-06252205282D

 68 73  0     1  0  0  0  0  0999 V2000
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    5.5141    2.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    2.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   -0.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363   -1.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -6.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -5.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1326    5.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967    6.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5301    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -4.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2622   -5.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8641   -3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    4.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403    4.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4005    5.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9178    1.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154    2.6349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    0.7764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -2.3436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -4.6882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -2.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8586    6.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
 14  3  1  6  0  0  0
  3 51  1  0  0  0  0
  4 20  1  0  0  0  0
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 21  5  1  6  0  0  0
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  6 25  1  0  0  0  0
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  7 27  1  0  0  0  0
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 19 47  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
474541

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
925

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aMGCAAAAAACRVAAAGgAACAAADRSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNyKGMRqCeCGlwBULuAfA4PwOoAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]chromane-3,5,7-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-2-(3,4-dihydroxyphenyl)-6-[(2<I>R</I>,3<I>S</I>,4<I>R</I>)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2<I>H</I>-chromen-4-yl]-3,4-dihydro-2<I>H</I>-chromene-3,5,7-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2-[3,4-bis(oxidanyl)phenyl]-6-[(2R,3S,4R)-2-[3,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]chroman-3,5,7-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26+,28+,29-,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GMISZFQPFDAPGI-JJYFIROESA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
578.14242626

> <PUBCHEM_MOLECULAR_FORMULA>
C30H26O12

> <PUBCHEM_MOLECULAR_WEIGHT>
578.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O

> <PUBCHEM_CACTVS_TPSA>
221

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
578.14242626

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
986

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  43  6
15  26  5
16  20  8
16  25  8
17  22  8
17  27  8
18  20  8
18  24  8
22  29  8
23  30  6
24  28  8
25  28  8
26  32  8
26  33  8
27  31  8
29  34  8
14  3  6
30  35  8
30  36  8
31  34  8
32  37  8
33  38  8
35  40  8
36  41  8
37  39  8
38  39  8
40  42  8
41  42  8
21  5  6

$$$$
