5464454
  -OEChem-10112121042D

 61 66  0     1  0  0  0  0  0999 V2000
    6.0427   -1.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367    1.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446    0.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446    1.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    4.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -4.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251    4.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5068   -2.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5863    4.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3145    3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    0.0505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0427   -0.4495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1767    1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -0.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4007   -1.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748   -0.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -1.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    2.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928   -2.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367    3.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947   -3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427    1.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6408   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748   -2.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427    2.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6408   -1.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7107    2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7145    3.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5748    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5825    3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4427    2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4466    3.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128    0.4755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    0.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748    0.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718   -2.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    2.8604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -3.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -3.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1777   -0.6395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748   -3.0696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9077    1.3604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    4.3604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8503    3.2042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  4 52  1  0  0  0  0
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  5 53  1  0  0  0  0
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  6 54  1  0  0  0  0
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  8 28  2  0  0  0  0
  9 35  1  0  0  0  0
  9 58  1  0  0  0  0
 10 39  1  0  0  0  0
 10 60  1  0  0  0  0
 11 41  1  0  0  0  0
 11 61  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  1  0  0  0
 13 16  1  1  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  2  0  0  0  0
 19 27  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 32  1  0  0  0  0
 23 44  1  0  0  0  0
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 24 45  1  0  0  0  0
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 32 35  2  0  0  0  0
 32 49  1  0  0  0  0
 33 35  1  0  0  0  0
 33 50  1  0  0  0  0
 34 51  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 55  1  0  0  0  0
 38 40  2  0  0  0  0
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 40 41  1  0  0  0  0
 40 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5464454

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAACRVAAAGgAACAAADRSgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWGl4BUJuQfK7PzOoAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[(2<I>S</I>,3<I>R</I>)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,4-bis(oxidanyl)phenyl]-8-[(2S,3R)-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-4-oxidanylidene-2,3-dihydrochromen-3-yl]-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chroman-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GFWPWSNIXRDQJC-LMSSTIIKSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
556.10056145

> <PUBCHEM_MOLECULAR_FORMULA>
C30H20O11

> <PUBCHEM_MOLECULAR_WEIGHT>
556.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
194

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
556.10056145

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
994

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  42  5
13  16  5
14  18  8
14  20  8
16  23  8
16  24  8
17  19  8
17  22  8
18  21  8
19  27  8
2  18  8
2  31  8
20  25  8
21  26  8
21  28  8
22  29  8
23  32  8
24  33  8
25  26  8
27  30  8
28  34  8
29  30  8
31  34  8
32  35  8
33  35  8
36  37  8
36  38  8
37  39  8
38  40  8
39  41  8
40  41  8

$$$$
