5273285
  -OEChem-05122403322D

 49 51  0     1  0  0  0  0  0999 V2000
    5.4641   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -3.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14  2  1  1  0  0  0
  2 16  1  0  0  0  0
 10  3  1  1  0  0  0
  3 35  1  0  0  0  0
 11  4  1  6  0  0  0
  4 36  1  0  0  0  0
 12  5  1  6  0  0  0
  5 37  1  0  0  0  0
  6 15  1  0  0  0  0
  6 40  1  0  0  0  0
  7 15  2  0  0  0  0
  8 20  1  0  0  0  0
  8 44  1  0  0  0  0
  9 29  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  1  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5273285

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAAABQAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAICCAAgIAAIiAFGCIgdNzaGMR6ieCCl4BUPuAfK7BxOIAABCAAAAABAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)vinyl]phenoxy]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6S)-6-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-oxidanyl-phenoxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)vinyl]phenoxy]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QWSAYEBSTMCFKY-OTPOQTMVSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
404.11073221

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20O9

> <PUBCHEM_MOLECULAR_WEIGHT>
404.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.11073221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
13  15  5
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
14  2  5
20  21  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
10  3  5
11  4  6
12  5  6

$$$$