85446116
  -OEChem-07302300132D

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    5.8517   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -1.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -2.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9138   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5837   -1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0721   -1.5017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5837   -2.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9856   -1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4497   -3.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3158   -2.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9030    0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5369   -0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7799    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9128   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946    0.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366    0.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192   -0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8527   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.1509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249   -2.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9867   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7187   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5848    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0899   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4699    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5848    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5848    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 46  1  0  0  0  0
  5 14  1  0  0  0  0
  5 47  1  0  0  0  0
  6 15  1  0  0  0  0
  6 48  1  0  0  0  0
  7 17  1  0  0  0  0
  7 49  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 18  1  0  0  0  0
  9 50  1  0  0  0  0
 10 22  1  0  0  0  0
 10 51  1  0  0  0  0
 11 24  1  0  0  0  0
 11 30  1  0  0  0  0
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 12 19  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
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 14 34  1  0  0  0  0
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 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
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 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 32  2  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85446116

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAAABAAAAGgAACAAADFSwmAMyDoAABgCAAiBCAAACCAAgIAAIiAAGiIgdNiKEMRqieCKlwBEPqAfA4LwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-allyl-2-methoxy-phenoxy)-6-[[3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[3,4-dihydroxy-4-(hydroxymethyl)-2-oxolanyl]oxymethyl]-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-6-(2-methoxy-4-prop-2-enyl-phenoxy)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-allyl-2-methoxy-phenoxy)-6-[(3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl)oxymethyl]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O11/c1-3-4-11-5-6-12(13(7-11)28-2)31-19-17(25)16(24)15(23)14(32-19)8-29-20-18(26)21(27,9-22)10-30-20/h3,5-7,14-20,22-27H,1,4,8-10H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PCNDZKRTANOUCK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
458.17881177

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O11

> <PUBCHEM_MOLECULAR_WEIGHT>
458.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
168

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.17881177

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <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>
13  20  3
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
16  3  3
12  4  3
14  5  3
15  6  3
17  7  3
21  8  3
18  9  3

$$$$
