439538
  -OEChem-07221113212D

 37 38  0     1  0  0  0  0  0999 V2000
    6.0010    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -0.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 12  1  1  1  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
 11  4  1  1  0  0  0
  4 32  1  0  0  0  0
 13  5  1  6  0  0  0
  5 33  1  0  0  0  0
 14  6  1  1  0  0  0
  6 34  1  0  0  0  0
 15  7  1  6  0  0  0
  7 35  1  0  0  0  0
 16  8  1  6  0  0  0
  8 36  1  0  0  0  0
  9 18  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439538

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAADAIAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5R)-2-[(3R,4R,5R)-4,5,6-trihydroxytetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5R)-2-[[(3R,4R,5R)-4,5,6-trihydroxy-3-oxanyl]oxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5R)-2-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5R)-2-[(3R,4R,5R)-4,5,6-tris(oxidanyl)oxan-3-yl]oxyoxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5R)-2-[(3R,4R,5R)-4,5,6-trihydroxytetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LGQKSQQRKHFMLI-WSNPFVOISA-N

> <PUBCHEM_XLOGP3_AA>
-4

> <PUBCHEM_EXACT_MASS>
282.095082

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O9

> <PUBCHEM_MOLECULAR_WEIGHT>
282.24452

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2COC([C@@H]([C@H]2O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.095082

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
3

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
12  1  5
18  29  3
11  4  5
13  5  6
14  6  5
15  7  6
16  8  6

$$$$