11163251
 OpenBabel05082101102D

 43 44  0  0  1  0  0  0  0  0999 V2000
    5.1350   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  6  0  0  0
 10  4  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  1  0  0  0
 11  5  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  1  0  0  0
 12 14  1  0  0  0  0
 12 27  1  6  0  0  0
 13  2  1  0  0  0  0
 13 28  1  6  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11163251

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
379

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMyDoAABgCIAihSgAACCAAkIAAIiAEGiMgdNjKENRqieSKlwBEPqYfK7BzOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
3-ethoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]benzaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-ethoxy-4-[(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]oxybenzaldehyde

>  <PUBCHEM_IUPAC_NAME>
3-ethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O8/c1-2-21-10-5-8(6-16)3-4-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h3-6,11-15,17-20H,2,7H2,1H3/t11-,12-,13+,14-,15-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
SWESETWDPGZBCR-UXXRCYHCSA-N

>  <PUBCHEM_XLOGP3>
-1.2

>  <PUBCHEM_EXACT_MASS>
328.115818

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H20O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
328.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC(=C1)C=O)OC2C(C(C(C(O2)CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC(=C1)C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
126

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.115818

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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>
12  14  5
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
13  2  5
9  3  5
10  4  6
11  5  6

$$$$
