11300643
  -OEChem-04292400402D

 38 39  0     1  0  0  0  0  0999 V2000
    4.2690   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  8  2  1  1  0  0  0
  2 28  1  0  0  0  0
  9  3  1  1  0  0  0
  3 29  1  0  0  0  0
 12  4  1  1  0  0  0
  4 14  1  0  0  0  0
 10  5  1  6  0  0  0
  5 30  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  1  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11300643

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
292

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAACBSwkAMyDoAABgCAACBCAAACCAAgIAAIiAAGCIgdNiKEMRqieCClwBEPqAfAYAwAAQAAAAAAAAACAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5R,6R)-2-(4-methoxyphenoxy)-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O7/c1-18-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10+,11+,12-,13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SIXFVXJMCGPTRB-KSSYENDESA-N

> <PUBCHEM_XLOGP3>
-0.7

> <PUBCHEM_EXACT_MASS>
286.10525291

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18O7

> <PUBCHEM_MOLECULAR_WEIGHT>
286.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.10525291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  5
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
8  2  5
9  3  5
12  4  5
10  5  6

$$$$
