5321896
  -OEChem-05102407372D

 51 54  0     1  0  0  0  0  0999 V2000
    5.1350   -2.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    1.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5033    0.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.6296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.6296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.6296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.6296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7452    3.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8772    3.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6093    3.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    4.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054    4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7375    5.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.4396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.6547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.6547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.4396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1892    2.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3415    3.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1474    3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353    5.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1412    5.2550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7351    6.0596    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  1  0  0  0
  2 17  1  0  0  0  0
 11  3  1  1  0  0  0
  3 39  1  0  0  0  0
 12  4  1  6  0  0  0
  4 40  1  0  0  0  0
 13  5  1  6  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 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  8 45  1  0  0  0  0
  9 19  1  0  0  0  0
  9 46  1  0  0  0  0
 10 23  2  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  1  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  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 43  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 44  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
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5321896

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWOl4BUPuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-2-phenyl-6-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O10/c22-8-14-16(25)18(27)19(28)21(30-14)31-20-11(24)7-13-15(17(20)26)10(23)6-12(29-13)9-4-2-1-3-5-9/h1-7,14,16,18-19,21-22,24-28H,8H2/t14-,16-,18+,19-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WTYYPLMAODUDGW-QOUKUZOOSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
432.10564683

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20O10

> <PUBCHEM_MOLECULAR_WEIGHT>
432.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4C(C(C(C(O4)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.10564683

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$