73193164
  -OEChem-04292400422D

 51 54  0     1  0  0  0  0  0999 V2000
    6.0427   -2.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748   -2.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427   -5.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -4.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748   -4.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -2.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -1.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5068   -1.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5405    1.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986    5.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427   -4.0357    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1767   -3.5357    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9088   -3.5357    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1767   -2.5357    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9088   -2.5357    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3107   -2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748   -1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6408   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088    0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6408    0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    2.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    2.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    4.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    3.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058   -4.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398   -3.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -4.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9088   -1.9157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3117   -3.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718   -0.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077   -2.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1777    0.7743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1767   -0.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0438   -0.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    3.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    3.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    5.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 39  1  0  0  0  0
  4 14  1  0  0  0  0
  4 40  1  0  0  0  0
  5 15  1  0  0  0  0
  5 41  1  0  0  0  0
  6 18  1  0  0  0  0
  6 43  1  0  0  0  0
  7 18  2  0  0  0  0
  8 24  1  0  0  0  0
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  9 47  1  0  0  0  0
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 12 51  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
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 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
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 22 24  1  0  0  0  0
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 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
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 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 48  1  0  0  0  0
 32 33  2  0  0  0  0
 33 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73193164

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
785

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqDSCAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuQfK7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-[5-(5,7-dihydroxy-4-oxo-1-benzopyran-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[5-[5,7-bis(oxidanyl)-4-oxidanylidene-chromen-2-yl]-2-oxidanyl-phenoxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[5-(5,7-dihydroxy-4-keto-chromen-2-yl)-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18O12/c22-8-4-10(24)15-11(25)6-12(31-14(15)5-8)7-1-2-9(23)13(3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
JDOFZOKGCYYUER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
462.07982601

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18O12

> <PUBCHEM_MOLECULAR_WEIGHT>
462.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
203

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.07982601

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
16  18  3
19  20  8
19  21  8
17  2  3
20  22  8
21  23  8
22  25  8
23  25  8
24  28  8
26  27  8
26  29  8
26  30  8
27  31  8
28  29  8
13  3  3
30  33  8
31  32  8
32  33  8
14  4  3
15  5  3
8  24  8
8  27  8

$$$$
