5320835
  -OEChem-04252404542D

 74 78  0     1  0  0  0  0  0999 V2000
    5.1350   -0.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -5.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    1.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    5.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3312   -3.5357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972   -4.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312   -2.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0632   -3.5357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972   -2.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -4.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    2.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    3.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    4.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -4.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -3.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.0607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.0607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -4.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278   -4.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.6557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -5.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -3.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.6557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.5843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236    3.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.5843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    3.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    2.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    5.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
 26  3  1  1  0  0  0
  3 30  1  0  0  0  0
 18  4  1  1  0  0  0
  4 59  1  0  0  0  0
 19  5  1  6  0  0  0
  5 60  1  0  0  0  0
 27  6  1  6  0  0  0
  6 31  1  0  0  0  0
 20  7  1  6  0  0  0
  7 61  1  0  0  0  0
 21  8  1  6  0  0  0
  8 62  1  0  0  0  0
 23  9  1  1  0  0  0
  9 63  1  0  0  0  0
 24 10  1  1  0  0  0
 10 64  1  0  0  0  0
 11 28  1  0  0  0  0
 11 65  1  0  0  0  0
 12 29  1  0  0  0  0
 12 66  1  0  0  0  0
 13 32  1  0  0  0  0
 13 40  1  0  0  0  0
 14 35  1  0  0  0  0
 14 71  1  0  0  0  0
 15 34  2  0  0  0  0
 16 41  1  0  0  0  0
 16 73  1  0  0  0  0
 17 44  1  0  0  0  0
 17 74  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 26  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 22 28  1  1  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 25 29  1  6  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 70  1  0  0  0  0
 43 44  2  0  0  0  0
 43 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5320835

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RPVIQWDFJPYNJM-DEFKTLOSSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
626.14829948

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30O17

> <PUBCHEM_MOLECULAR_WEIGHT>
626.5

> <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)OC5C(C(C(C(O5)CO)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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
286

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
626.14829948

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
36

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  10  5
13  32  8
13  40  8
22  28  5
25  29  6
26  3  5
30  32  8
30  34  8
31  35  8
31  36  8
33  37  8
33  38  8
34  39  8
35  37  8
36  38  8
39  40  8
39  41  8
18  4  5
40  42  8
41  43  8
42  44  8
43  44  8
19  5  6
27  6  6
20  7  6
21  8  6
23  9  5

$$$$