101268271
  -OEChem-04292400042D

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    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 13  1  0  0  0  0
 10  2  1  6  0  0  0
  2 36  1  0  0  0  0
  3 12  1  0  0  0  0
  3 40  1  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  1  0  0  0  0
  5 26  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  7 20  1  0  0  0  0
  7 42  1  0  0  0  0
  8 29  1  0  0  0  0
  8 55  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
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 16 22  1  0  0  0  0
 17 23  2  0  0  0  0
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 19 37  1  0  0  0  0
 21 22  2  0  0  0  0
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 24 27  2  0  0  0  0
 24 41  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
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 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
 27 43  1  0  0  0  0
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 29 53  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
101268271

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNyKGMRqCeCOlwBULuAfA4LwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S)-1-(4-hydroxy-3-methoxy-phenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]propane-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propane-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(<I>E</I>)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propane-1,3-diol

> <PUBCHEM_IUPAC_NAME>
(1R,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propane-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S)-2-[2,6-dimethoxy-4-[(E)-3-oxidanylprop-1-enyl]phenoxy]-1-(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S)-1-(4-hydroxy-3-methoxy-phenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]propane-1,3-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+/t19-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JVQPMSYMHZSFNV-IKLBINMZSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
406.16276778

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26O8

> <PUBCHEM_MOLECULAR_WEIGHT>
406.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C=CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O[C@@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O)OC)/C=C/CO

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.16276778

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
9  1  6
11  14  8
11  15  8
13  16  8
13  17  8
14  18  8
15  19  8
16  22  8
17  23  8
18  20  8
19  20  8
10  2  6
21  22  8
21  23  8

$$$$
