11314874
  -OEChem-04292400042D

 51 52  0     1  0  0  0  0  0999 V2000
    5.4641    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7320    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    5.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5388   -4.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4651   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
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  9  2  1  1  0  0  0
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  3 17  1  0  0  0  0
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  4 23  1  0  0  0  0
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 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11314874

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
444

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNiKEMRqCeCKlwBELuAfA4LwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S)-1-[4-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]-3-methoxy-phenyl]propane-1,2,3-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S)-1-[4-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]-3-methoxyphenyl]propane-1,2,3-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>)-1-[4-[4-[(<I>E</I>)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]-3-methoxyphenyl]propane-1,2,3-triol

> <PUBCHEM_IUPAC_NAME>
(1S,2S)-1-[4-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]-3-methoxyphenyl]propane-1,2,3-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S)-1-[3-methoxy-4-[2-methoxy-4-[(E)-3-oxidanylprop-1-enyl]phenoxy]phenyl]propane-1,2,3-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S)-1-[4-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]-3-methoxy-phenyl]propane-1,2,3-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O7/c1-25-18-10-13(4-3-9-21)5-7-16(18)27-17-8-6-14(11-19(17)26-2)20(24)15(23)12-22/h3-8,10-11,15,20-24H,9,12H2,1-2H3/b4-3+/t15-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KMJDIASDMFXRSG-WBWBKCFTSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
376.15220310

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O7

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CCO)OC2=C(C=C(C=C2)C(C(CO)O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C/CO)OC2=C(C=C(C=C2)[C@@H]([C@H](CO)O)O)OC

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.15220310

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
8  1  5
10  12  8
10  13  8
12  14  8
13  16  8
14  15  8
15  16  8
17  18  8
17  19  8
18  21  8
19  22  8
9  2  5
20  21  8
20  22  8

$$$$
