162343273
  -OEChem-04282423282D

 90 95  0     1  0  0  0  0  0999 V2000
    6.8671   -3.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376   -2.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -2.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -4.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0100   -3.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5452   -5.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5191    5.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8357   -5.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2515   -3.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4569    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3158   -3.1205    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6466   -3.8636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -3.4569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -3.9569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.4569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.4569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8158   -2.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4569    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0589   -3.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7531   -4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042   -3.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4473   -4.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431    4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    5.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    5.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3984   -4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1415   -4.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6063   -3.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0926   -4.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5573   -2.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3005   -3.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6278   -6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2455   -4.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2131   -3.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3822   -2.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6242   -1.6648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703   -4.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3500   -4.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.4819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.4819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -2.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3938   -5.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.7669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.8531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.9605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8331   -3.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3184   -5.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1764    3.7338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3105    5.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466    6.2324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0126   -5.4764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1455   -2.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5214    6.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6862   -2.3072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3804   -2.6673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0214   -6.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4989   -6.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2343   -6.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
 20  1  1  6  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 66  1  0  0  0  0
 19  5  1  6  0  0  0
  5 67  1  0  0  0  0
 21  6  1  1  0  0  0
  6 68  1  0  0  0  0
 23  7  1  1  0  0  0
  7 28  1  0  0  0  0
 22  8  1  6  0  0  0
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  9 26  1  0  0  0  0
  9 31  1  0  0  0  0
 10 27  1  0  0  0  0
 10 70  1  0  0  0  0
 11 33  1  0  0  0  0
 11 39  1  0  0  0  0
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 13 38  2  0  0  0  0
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 14 85  1  0  0  0  0
 15 49  1  0  0  0  0
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 16 51  1  0  0  0  0
 16 87  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 53  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 22  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 27  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 34  1  0  0  0  0
 29 71  1  0  0  0  0
 30 35  2  0  0  0  0
 30 72  1  0  0  0  0
 31 37  1  0  0  0  0
 33 32  1  6  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 38  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 41  2  3  0  0  0
 37 78  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 45  1  0  0  0  0
 41 79  1  0  0  0  0
 42 44  2  0  0  0  0
 42 80  1  0  0  0  0
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 43 81  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 46 82  1  0  0  0  0
 47 49  1  0  0  0  0
 47 83  1  0  0  0  0
 48 50  2  0  0  0  0
 48 84  1  0  0  0  0
 49 51  2  0  0  0  0
 50 51  1  0  0  0  0
 50 86  1  0  0  0  0
 52 88  1  0  0  0  0
 52 89  1  0  0  0  0
 52 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162343273

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAASAAAAA0aMECAAAAAACRUAAAGgAACAAADFSwmAMyDoAABgCIAqDSCAACCAAkIAAIiAEGiMgdNzaGNRqieWOl4BUPuYfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(4S,5S)-5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-chroman-2-yl]phenoxy]tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydrofuran-3-yl]methyl 3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid [(4S,5S)-5-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy]-3-oxanyl]oxy]-3,4-dihydroxy-3-oxolanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(4<I>S</I>,5<I>S</I>)-5-[(2<I>S</I>,4<I>S</I>,5<I>S</I>)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2<I>S</I>)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(4S,5S)-5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(4S,5S)-5-[(2S,4S,5S)-6-(hydroxymethyl)-4,5-bis(oxidanyl)-2-[4-[(2S)-7-oxidanyl-4-oxidanylidene-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-bis(oxidanyl)oxolan-3-yl]methyl 3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-hydroxy-3-methoxy-phenyl)acrylic acid [(4S,5S)-5-[(2S,4S,5S)-4,5-dihydroxy-2-[4-[(2S)-7-hydroxy-4-keto-chroman-2-yl]phenoxy]-6-methylol-tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydrofuran-3-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/t25-,28?,30+,31-,32?,33+,34+,35-,36?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GSIREHLZHMQJNR-ZJQMMDAYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
726.21598512

> <PUBCHEM_MOLECULAR_FORMULA>
C36H38O16

> <PUBCHEM_MOLECULAR_WEIGHT>
726.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CC(=O)OCC2(COC(C2O)OC3C(C(C(OC3OC4=CC=C(C=C4)C5CC(=O)C6=C(O5)C=C(C=C6)O)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C=CC(=O)OCC2(CO[C@H]([C@H]2O)OC3[C@H]([C@@H](C(O[C@H]3OC4=CC=C(C=C4)[C@@H]5CC(=O)C6=C(O5)C=C(C=C6)O)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
240

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
726.21598512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  1  3
20  1  6
25  27  3
28  29  8
28  30  8
29  34  8
30  35  8
33  32  6
32  34  8
32  35  8
37  41  1
39  40  8
39  42  8
18  4  3
40  43  8
42  44  8
43  46  8
44  46  8
45  47  8
45  48  8
47  49  8
48  50  8
49  51  8
19  5  6
50  51  8
21  6  5
23  7  5
22  8  6

$$$$
