13607752
  -OEChem-04292400422D

 51 54  0     1  0  0  0  0  0999 V2000
    5.1350   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    1.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    1.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    2.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0910    2.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987    4.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -3.1796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -3.1796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.1796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -2.1796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7628    2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    2.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3589    2.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987    3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666    4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307    3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064   -0.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -0.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    3.5063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.0979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565    1.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9630    4.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690    4.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6291    2.6775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1011    4.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  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 44  1  0  0  0  0
  7 18  2  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  9 24  1  0  0  0  0
  9 46  1  0  0  0  0
 10 25  2  0  0  0  0
 11 31  1  0  0  0  0
 11 50  1  0  0  0  0
 12 33  1  0  0  0  0
 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
 14 17  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 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
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 20 22  2  0  0  0  0
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 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 47  1  0  0  0  0
 30 32  2  0  0  0  0
 30 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>
13607752

> <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>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqDSCAICCAAkIAAIiAFGiMgdNzaGNR6ieWGl4BUPuQfK7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(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>
VSUOKLTVXQRUSG-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)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)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  24  8
22  23  8
23  24  8
23  25  8
25  27  8
26  27  8
28  29  8
28  30  8
29  31  8
13  3  3
30  32  8
31  33  8
32  33  8
14  4  3
15  5  3
8  22  8
8  26  8

$$$$
