11236373
  -OEChem-10112121012D

 56 60  0     1  0  0  0  0  0999 V2000
    8.6793   -2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2576    1.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2629   -1.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -0.7771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2629   -1.5818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2629   -1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3221    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7629   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7629   -2.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328    1.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791    1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7629   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7629   -2.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6113    2.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629   -1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2918   -0.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5446   -2.1342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3825   -0.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4529   -2.9848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.7282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0729   -2.9848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    2.6638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1576    3.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  7 35  1  0  0  0  0
  8 12  1  6  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
11236373

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYMGAAAAAAEgBVAAAGgAACAAADRSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMJyKGMRqCeCClwBUIuAeA4PwOoAABCAAYAABAAAIQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)vinyl]-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(2<I>R</I>,3<I>R</I>)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(<I>Z</I>)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(2R,3R)-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-6-oxidanyl-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)vinyl]coumaran-3-yl]resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1-/t27-,28+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FQWLMRXWKZGLFI-HQAJZZHBSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
454.14163842

> <PUBCHEM_MOLECULAR_FORMULA>
C28H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
454.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C\C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.14163842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
10  14  8
11  15  8
11  16  8
12  19  8
12  20  8
13  17  8
14  18  8
15  23  8
16  22  8
17  18  8
19  24  8
20  25  8
22  26  8
23  26  8
24  27  8
25  27  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
7  11  5
8  12  6
9  10  8
9  13  8

$$$$
