5280704
  -OEChem-05201302592D

 51 54  0     1  0  0  0  0  0999 V2000
   12.1292    0.9562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1408   -2.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8690   -1.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4049   -1.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8574    1.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155   -2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -1.0438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0010   -0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2690   -0.5471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9972    0.4596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2651    0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8613    0.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6012   -1.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0034   -1.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714   -1.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948    1.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7294    0.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0756    0.3811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4714    1.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6789   -2.3517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4047   -0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073   -1.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3931    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    1.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688   -0.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488   -2.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  6  0  0  0
  2 17  1  0  0  0  0
 11  3  1  6  0  0  0
  3 39  1  0  0  0  0
 12  4  1  1  0  0  0
  4 40  1  0  0  0  0
 13  5  1  1  0  0  0
  5 41  1  0  0  0  0
  6 16  1  0  0  0  0
  6 42  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  1  0  0  0  0
  8 46  1  0  0  0  0
  9 23  2  0  0  0  0
 10 31  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  6  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280704

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KMOUJOKENFFTPU-QNDFHXLGSA-N

> <PUBCHEM_XLOGP3>
-0.1

> <PUBCHEM_EXACT_MASS>
432.105647

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20O10

> <PUBCHEM_MOLECULAR_WEIGHT>
432.3775

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.105647

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
24

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  6
17  18  8
17  19  8
18  20  8
19  22  8
15  2  6
20  21  8
21  22  8
21  23  8
23  25  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
11  3  6
30  31  8
12  4  5
13  5  5
7  20  8
7  24  8

$$$$