5281377
  -OEChem-04242420022D

 51 54  0     1  0  0  0  0  0999 V2000
    5.1350   -2.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    0.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    0.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    1.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7782    5.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.2819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -4.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.2819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.2819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671   -1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551   -0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790   -0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7628    1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7666    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026    3.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6346    3.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064    4.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6384    4.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    4.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.5919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.3069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.3069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064   -1.5634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -1.5634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1650    1.5886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   -0.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644    2.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1703    2.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707    4.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1766    4.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3163    6.0919    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 20  1  0  0  0  0
  7 25  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  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  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 24  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>
5281377

> <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>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuYfI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-3-(4-hydroxyphenyl)-7-[(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-hydroxy-3-(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-3-(4-hydroxyphenyl)-5-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-3-(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/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZCOLJUOHXJRHDI-CMWLGVBASA-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(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)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
21  22  8
21  23  8
23  24  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  20  8
7  25  8

$$$$