5280804
  -OEChem-05221319472D

 53 56  0     1  0  0  0  0  0999 V2000
    6.0010   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488   -1.6008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353    1.4662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9400    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
 17  2  1  6  0  0  0
  2 19  1  0  0  0  0
 13  3  1  6  0  0  0
  3 41  1  0  0  0  0
 14  4  1  1  0  0  0
  4 42  1  0  0  0  0
 15  5  1  1  0  0  0
  5 43  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 21  2  0  0  0  0
  9 25  1  0  0  0  0
  9 50  1  0  0  0  0
 10 30  1  0  0  0  0
 10 51  1  0  0  0  0
 11 31  1  0  0  0  0
 11 52  1  0  0  0  0
 12 33  1  0  0  0  0
 12 53  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 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  6  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  1  0  0  0  0
 27 46  1  0  0  0  0
 28 32  2  0  0  0  0
 28 47  1  0  0  0  0
 29 30  2  0  0  0  0
 29 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>
5280804

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
758

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWGl4BUPuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OVSQVDMCBVZWGM-QSOFNFLRSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
464.095476

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20O12

> <PUBCHEM_MOLECULAR_WEIGHT>
464.3763

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

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

> <PUBCHEM_CACTVS_TPSA>
207

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.095476

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
162

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  6
19  20  8
19  21  8
17  2  6
21  22  8
22  23  8
22  25  8
23  26  8
24  27  8
24  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  30  8
13  3  6
31  33  8
32  33  8
14  4  5
15  5  5
7  20  8
7  23  8

$$$$