5280746
  -OEChem-05132404472D

 68 72  0     1  0  0  0  0  0999 V2000
    6.8671   -3.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376   -2.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -2.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -4.5644    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   -1.6796    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
   11.0100   -3.2033    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
    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
   12.0987    4.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3158   -2.8432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6466   -3.5863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -3.6796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -3.1796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8158   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0589   -3.5123    0.0000 C   0  0  0  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
    5.9790    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
    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
    9.4987    3.8796    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
   10.3666    4.3762    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
   11.2307    3.8729    0.0000 C   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
    9.2455   -3.7468    0.0000 H   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
    7.7655   -3.7987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7996    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
    4.2690   -1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3822   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6242   -1.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703   -3.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3500   -4.0597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -1.7232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3938   -4.9793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9896    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
   11.4707   -3.6181    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
    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
    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
    8.9630    4.1916    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
   10.3690    4.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7626    2.5608    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
 15  1  1  6  0  0  0
 19  1  1  6  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
 16  4  1  1  0  0  0
  4 54  1  0  0  0  0
 17  5  1  1  0  0  0
  5 55  1  0  0  0  0
 18  6  1  1  0  0  0
  6 56  1  0  0  0  0
 21  7  1  1  0  0  0
  7 26  1  0  0  0  0
 20  8  1  6  0  0  0
  8 57  1  0  0  0  0
  9 24  1  0  0  0  0
  9 58  1  0  0  0  0
 10 25  1  0  0  0  0
 10 59  1  0  0  0  0
 11 29  1  0  0  0  0
 11 33  1  0  0  0  0
 12 30  1  0  0  0  0
 12 63  1  0  0  0  0
 13 32  2  0  0  0  0
 14 40  1  0  0  0  0
 14 68  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  1  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 60  1  0  0  0  0
 28 30  1  0  0  0  0
 28 61  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 62  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 64  1  0  0  0  0
 37 39  2  0  0  0  0
 37 65  1  0  0  0  0
 38 40  2  0  0  0  0
 38 66  1  0  0  0  0
 39 40  1  0  0  0  0
 39 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280746

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
923

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAA0YIEAAAAAAACBQAAAGgAACAAADFSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3-[(2<I>S</I>,3<I>R</I>,4<I>R</I>)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NTDLXWMIWOECHG-YRCFQSNFSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
564.14790556

> <PUBCHEM_MOLECULAR_FORMULA>
C26H28O14

> <PUBCHEM_MOLECULAR_WEIGHT>
564.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O

> <PUBCHEM_CACTVS_TPSA>
225

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
564.14790556

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
15  1  6
19  1  6
11  29  8
11  33  8
22  25  5
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
31  32  8
32  34  8
33  34  8
35  36  8
35  37  8
36  38  8
37  39  8
38  40  8
39  40  8
16  4  5
17  5  5
18  6  5
21  7  5
20  8  6

$$$$