14078089
  -OEChem-04232403372D

 71 75  0     1  0  0  0  0  0999 V2000
    8.4497   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811   -0.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -2.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -3.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -3.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -4.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -3.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9378    1.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4356    1.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3455    2.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4057    2.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4134    4.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3432    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5837   -2.1796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    8.4497   -3.6796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9856   -1.6796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3158   -3.1796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9030   -0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158   -2.1796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0819   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0698    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9416    2.3829    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2817   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2057    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0775    2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2096    2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8096    2.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6736    2.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8134    3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5416    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5454    3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3158   -3.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946    0.1125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366   -0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -1.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192   -1.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8527   -2.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.7355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.4258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2745   -3.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9128   -4.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -4.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6212   -0.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    3.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7424   -0.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4779    3.3597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6808    3.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6713    1.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2777    4.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8939    1.0979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6837    4.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9438    2.6775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4158    4.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 55  1  0  0  0  0
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  7 27  1  0  0  0  0
  8 20  1  0  0  0  0
  8 58  1  0  0  0  0
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  9 59  1  0  0  0  0
 10 26  1  0  0  0  0
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 11 30  1  0  0  0  0
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 12 68  1  0  0  0  0
 13 35  2  0  0  0  0
 14 39  1  0  0  0  0
 14 70  1  0  0  0  0
 15 41  1  0  0  0  0
 15 71  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  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  0  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
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 61  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
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 31 34  1  0  0  0  0
 31 63  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 35  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  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 66  1  0  0  0  0
 38 40  2  0  0  0  0
 38 67  1  0  0  0  0
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 40 41  1  0  0  0  0
 40 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14078089

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
908

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAA0aIEAAAAAAACRQAAAGgAACAAADFSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWGl4BUPuQfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-[[6-[[3,4-dihydroxy-4-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4,5-trihydroxy-2-oxanyl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[6-[(3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl)oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H30O15/c27-8-26(36)9-38-25(23(26)35)37-7-18-20(32)21(33)22(34)24(41-18)39-11-4-14(30)19-15(31)6-16(40-17(19)5-11)10-1-2-12(28)13(29)3-10/h1-5,16,18,20-25,27-30,32-36H,6-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
IGBSBAALFHMKAM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
582.15847025

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30O15

> <PUBCHEM_MOLECULAR_WEIGHT>
582.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)C5=CC(=C(C=C5)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)C5=CC(=C(C=C5)O)O

> <PUBCHEM_CACTVS_TPSA>
245

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
582.15847025

> <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>
17  24  3
27  28  8
27  31  8
28  29  8
29  32  8
21  3  3
30  36  3
31  34  8
32  34  8
36  37  8
36  38  8
37  39  8
38  40  8
39  41  8
16  4  3
40  41  8
18  5  3
19  6  3
25  7  3
20  8  3
22  9  3

$$$$
