133556316
  -OEChem-04282423432D

 98103  0     1  0  0  0  0  0999 V2000
    6.0010    2.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2211   -2.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7189   -2.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6288   -4.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9686   -6.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6967   -5.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    1.0269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    2.5269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991    2.0269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    3.5269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    4.0269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991    1.0269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    5.0269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.5269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    5.0269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.9731    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -1.9731    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.4731    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.9731    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.9731    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    5.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3652   -0.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5651   -0.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3532   -2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4891   -2.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771   -2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2250   -3.5356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3609   -4.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4929   -3.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0929   -4.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0968   -5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9570   -3.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9647   -5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8249   -4.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8288   -5.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5608   -5.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7890    1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.4192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    5.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    6.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    6.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    6.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    6.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    0.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.1631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9045   -0.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0258   -0.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2273   -4.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642   -4.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7612   -4.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7285   -3.1722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5610   -5.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9546   -2.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3607   -3.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5067   -6.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8729   -5.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0966   -4.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2488   -4.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
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  5 23  1  0  0  0  0
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  9 76  1  0  0  0  0
 10 28  1  0  0  0  0
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 17 44  1  0  0  0  0
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 19 51  1  0  0  0  0
 19 95  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 22 29  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 61  1  0  0  0  0
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 29 63  1  0  0  0  0
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 31 37  1  0  0  0  0
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 36 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 39 40  1  0  0  0  0
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 40 42  2  0  0  0  0
 40 86  1  0  0  0  0
 41 44  1  0  0  0  0
 41 87  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
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 45 46  1  0  0  0  0
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 45 88  1  0  0  0  0
 46 47  1  0  0  0  0
 46 89  1  0  0  0  0
 46 90  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 92  1  0  0  0  0
 50 52  2  0  0  0  0
 50 93  1  0  0  0  0
 51 53  2  0  0  0  0
 52 53  1  0  0  0  0
 52 94  1  0  0  0  0
 54 96  1  0  0  0  0
 54 97  1  0  0  0  0
 54 98  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133556316

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aJEiAAAAAACRQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWOl4BUPuQfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-7-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-7-[[3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxymethyl]-2-oxanyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-7-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
(2R)-7-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-7-[5-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4-bis(oxidanyl)oxan-2-yl]oxy-2-(4-methoxy-3-oxidanyl-phenyl)-5-oxidanyl-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-7-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H44O20/c1-11-23(39)25(41)28(44)32(49-11)48-10-21-31(54-34-29(45)26(42)24(40)20(9-35)52-34)27(43)30(46)33(53-21)50-13-6-15(37)22-16(38)8-18(51-19(22)7-13)12-3-4-17(47-2)14(36)5-12/h3-7,11,18,20-21,23-37,39-46H,8-10H2,1-2H3/t11?,18-,20?,21?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IMMBLRJLSYJQIZ-HGVCMLLYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.7

> <PUBCHEM_EXACT_MASS>
772.24259379

> <PUBCHEM_MOLECULAR_FORMULA>
C34H44O20

> <PUBCHEM_MOLECULAR_WEIGHT>
772.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)C[C@@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
313

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
772.24259379

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
54

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
15

> <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>
21  1  3
25  1  3
28  10  3
30  11  3
33  12  3
34  13  3
35  14  3
22  29  3
31  37  3
36  38  3
39  40  8
39  41  8
32  4  3
40  42  8
41  44  8
42  43  8
43  44  8
45  48  5
48  49  8
48  50  8
49  51  8
23  5  3
50  52  8
51  53  8
52  53  8
27  7  3
24  8  3
26  9  3

$$$$
