73802481
  -OEChem-04282423322D

 69 73  0     1  0  0  0  0  0999 V2000
    7.7331   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    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
    6.0010    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -0.2847    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
    5.1350   -0.2500    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
    8.5991   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155    2.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2536   -2.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9895   -1.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -3.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -2.7500    0.0000 C   0  0  3  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
    5.1350    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 C   0  0  3  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
    4.2690    3.2500    0.0000 C   0  0  3  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
    3.4030    2.7500    0.0000 C   0  0  3  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
    8.5991   -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
    6.8671    1.7500    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
    8.6270    1.7847    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
   10.3972   -0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3933   -1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2574   -1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    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
   10.0688    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8552   -1.5821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2675    0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6674    0.0271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7893   -3.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5276   -1.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  1  0  0  0  0
  3 55  1  0  0  0  0
  4 18  1  0  0  0  0
  4 56  1  0  0  0  0
  5 19  1  0  0  0  0
  5 57  1  0  0  0  0
  6 23  1  0  0  0  0
  6 58  1  0  0  0  0
  7 28  1  0  0  0  0
  7 34  1  0  0  0  0
  8 25  1  0  0  0  0
  8 59  1  0  0  0  0
  9 26  1  0  0  0  0
  9 60  1  0  0  0  0
 10 27  1  0  0  0  0
 10 61  1  0  0  0  0
 11 29  1  0  0  0  0
 11 63  1  0  0  0  0
 12 31  1  0  0  0  0
 12 64  1  0  0  0  0
 13 33  2  0  0  0  0
 14 39  1  0  0  0  0
 14 68  1  0  0  0  0
 15 41  1  0  0  0  0
 15 69  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 29  1  0  0  0  0
 20 46  1  0  0  0  0
 21 26  1  0  0  0  0
 21 28  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 31  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 27 30  1  0  0  0  0
 27 50  1  0  0  0  0
 28 32  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 62  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  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 41  2  0  0  0  0
 40 41  1  0  0  0  0
 40 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73802481

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
979

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNNzaGNRqCeWGl4BULuQfI7PzOIAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-6-(3,4,5-trihydroxytetrahydropyran-2-yl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-6-(3,4,5-trihydroxy-2-oxanyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,4-bis(oxidanyl)phenyl]-8-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)-6-[3,4,5-tris(oxidanyl)oxan-2-yl]chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)-6-(3,4,5-trihydroxytetrahydropyran-2-yl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)16-20(35)15(25-22(37)17(32)11(31)6-39-25)19(34)14-10(30)4-12(40-24(14)16)7-1-2-8(28)9(29)3-7/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
WYYFCTVKFALPQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.5

> <PUBCHEM_EXACT_MASS>
580.14282018

> <PUBCHEM_MOLECULAR_FORMULA>
C26H28O15

> <PUBCHEM_MOLECULAR_WEIGHT>
580.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
267

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
580.14282018

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <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>
27  10  3
16  21  3
20  29  3
21  26  8
21  28  8
22  24  3
24  26  8
24  31  8
28  32  8
17  3  3
31  32  8
32  33  8
33  35  8
34  35  8
36  37  8
36  38  8
37  39  8
38  40  8
39  41  8
18  4  3
40  41  8
19  5  3
23  6  3
7  28  8
7  34  8
25  8  3

$$$$
