158845
  -OEChem-09272320492D

 59 61  0     1  0  0  0  0  0999 V2000
    5.1350   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6192   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  1  0  0  0
  2 18  1  0  0  0  0
 12  3  1  1  0  0  0
  3 41  1  0  0  0  0
 13  4  1  6  0  0  0
  4 42  1  0  0  0  0
 14  5  1  6  0  0  0
  5 43  1  0  0  0  0
  6 17  1  0  0  0  0
  6 44  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 24  1  0  0  0  0
  8 50  1  0  0  0  0
  9 25  2  0  0  0  0
 10 27  1  0  0  0  0
 10 32  1  0  0  0  0
 11 28  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  1  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
158845

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
607

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAAABQAAAGgAACAAADBSwmAMyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI6DyOAQABCAAIAAACAAIQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl 2,6-dimethoxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-dimethoxybenzoic acid [5-hydroxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-hydroxy-2-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxybenzoate

> <PUBCHEM_IUPAC_NAME>
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-phenyl]methyl 2,6-dimethoxybenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dimethoxybenzoic acid [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SJJRKHVKAXVFJQ-QKYBYQKWSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
466.14751164

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26O11

> <PUBCHEM_MOLECULAR_WEIGHT>
466.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
164

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.14751164

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  5
18  19  8
18  20  8
19  22  8
16  2  5
20  23  8
22  24  8
23  24  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
12  3  5
30  31  8
13  4  6
14  5  6

$$$$