443023
  -OEChem-04162412202D

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    6.4264   -4.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9637    4.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191   -3.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    3.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3834   -4.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    4.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945   -0.5037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1945    0.4963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9344    1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9563    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836   -2.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0942   -3.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946    3.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7406   -2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727   -3.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    3.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479   -3.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9418    3.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3869   -2.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7532   -0.9047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311    0.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6781    1.1102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8897    1.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065   -1.1228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2100    2.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901   -4.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    4.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8412   -3.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8129    3.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0707    4.5922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8484   -2.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8010   -1.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5392    2.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4608    1.9652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
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  3 27  1  0  0  0  0
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  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  6 24  1  0  0  0  0
  6 30  1  0  0  0  0
  7 25  1  0  0  0  0
  7 43  1  0  0  0  0
  8 26  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  6  0  0  0
 11 15  1  6  0  0  0
 11 33  1  0  0  0  0
 12 16  1  6  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
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 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 39  1  0  0  0  0
 18 24  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
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 20 42  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
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 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
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 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443023

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
485

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASJAAAAwYAAAAAASAAABQAAAGgAACAAADRSgmAIyBoAABgCAAiBCAAACCAAgIAAAiAAGiIgNJyKGMRqCcCMlwBULuAfA4PwOoAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(3<I>S</I>,3<I>a</I><I>R</I>,6<I>S</I>,6<I>a</I><I>R</I>)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3<I>a</I>,4,6,6<I>a</I>-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol

> <PUBCHEM_IUPAC_NAME>
4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(3S,3aR,6S,6aR)-6-(3,5-dimethoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KOWMJRJXZMEZLD-HCIHMXRSSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
418.16276778

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26O8

> <PUBCHEM_MOLECULAR_WEIGHT>
418.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC

> <PUBCHEM_CACTVS_TPSA>
95.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.16276778

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10  32  6
11  15  6
12  16  6
15  17  8
15  19  8
16  18  8
16  20  8
17  23  8
18  24  8
19  21  8
20  22  8
21  25  8
22  26  8
23  25  8
24  26  8
9  31  6

$$$$