23844069
  -OEChem-10112121032D

 60 65  0     1  0  0  0  0  0999 V2000
    6.0427   -1.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367    1.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446    0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446    1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    4.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -4.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251    4.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5068   -2.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3145    3.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    0.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0427   -0.2143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1767    1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427    1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427    2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748   -0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928   -2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947   -3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748   -2.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6408   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6408   -1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7107    2.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7145    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5748    1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5825    3.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4427    2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4466    3.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128    0.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    0.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718   -2.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748    0.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    3.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -3.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -3.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748   -2.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1777   -0.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3785    3.1185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077    1.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628   -4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1788    3.5736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5724    1.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0438   -1.9043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5849    4.3782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9785    1.9428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3169    4.3715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  1  0  0  0  0
  4 51  1  0  0  0  0
  5 21  1  0  0  0  0
  5 52  1  0  0  0  0
  6 25  1  0  0  0  0
  6 53  1  0  0  0  0
  7 29  1  0  0  0  0
  7 54  1  0  0  0  0
  8 27  2  0  0  0  0
  9 34  1  0  0  0  0
  9 57  1  0  0  0  0
 10 40  1  0  0  0  0
 10 60  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  6  0  0  0
 12 15  1  6  0  0  0
 12 42  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 18 26  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 43  1  0  0  0  0
 23 32  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
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 26 29  1  0  0  0  0
 26 46  1  0  0  0  0
 27 33  1  0  0  0  0
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 30 33  2  0  0  0  0
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 31 34  2  0  0  0  0
 31 48  1  0  0  0  0
 32 34  1  0  0  0  0
 32 49  1  0  0  0  0
 33 50  1  0  0  0  0
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 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 55  1  0  0  0  0
 37 39  2  0  0  0  0
 37 56  1  0  0  0  0
 38 40  2  0  0  0  0
 38 58  1  0  0  0  0
 39 40  1  0  0  0  0
 39 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23844069

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
983

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAACRVAAAGgAACAAADRSgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQfK7PzOoAACCAAIAABAAAQQABAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H20O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,27,29,31-36H/t27-,29+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YOGANETYFUQWIM-PXJZQJOASA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
540.10564683

> <PUBCHEM_MOLECULAR_FORMULA>
C30H20O10

> <PUBCHEM_MOLECULAR_WEIGHT>
540.5

> <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

> <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

> <PUBCHEM_CACTVS_TPSA>
174

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.10564683

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
11  41  6
12  15  6
13  17  8
13  19  8
15  22  8
15  23  8
16  18  8
16  21  8
17  20  8
18  26  8
19  24  8
2  17  8
2  30  8
20  25  8
20  27  8
21  28  8
22  31  8
23  32  8
24  25  8
26  29  8
27  33  8
28  29  8
30  33  8
31  34  8
32  34  8
35  36  8
35  37  8
36  38  8
37  39  8
38  40  8
39  40  8

$$$$
