5460026
  -OEChem-12110711262D

 45 46  0     1  0  0  0  0  0999 V2000
    4.2690   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
 16  3  1  1  0  0  0
  3 21  1  0  0  0  0
 13  4  1  1  0  0  0
  4 38  1  0  0  0  0
 14  5  1  6  0  0  0
  5 39  1  0  0  0  0
 15  6  1  1  0  0  0
  6 40  1  0  0  0  0
 17  7  1  6  0  0  0
  7 41  1  0  0  0  0
 18  8  1  6  0  0  0
  8 42  1  0  0  0  0
 20  9  1  1  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  6  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  1  1  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5460026

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
-4.1

> <PUBCHEM_EXACT_MASS>
342.116212

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

> <PUBCHEM_MOLECULAR_WEIGHT>
342.29648

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
190

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.116212

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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_SUBSTANCE_ID>
16208044

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
Thomson Pharma

> <PUBCHEM_EXT_DATASOURCE_REGID>
01470155

> <PUBCHEM_XREF_EXT_ID>
01470155

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.thomson-pharma.com/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.thomson-pharma.com/report/chemistry?ch=TS01470155

> <PUBCHEM_CID_ASSOCIATIONS>
5460026  1

> <PUBCHEM_BONDANNOTATIONS>
22  10  3
12  21  6
19  23  5
16  3  5
13  4  5
14  5  6
15  6  5
17  7  6
18  8  6
20  9  5

$$$$