83686
  -OEChem-05102406012D

 45 45  0     1  0  0  0  0  0999 V2000
    4.2690   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.5600    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  6  0  0  0
  2 18  1  0  0  0  0
 12  3  1  1  0  0  0
  3 35  1  0  0  0  0
 13  4  1  6  0  0  0
  4 36  1  0  0  0  0
 14  5  1  6  0  0  0
  5 37  1  0  0  0  0
  6 17  1  0  0  0  0
  6 39  1  0  0  0  0
 19  7  1  6  0  0  0
  7 40  1  0  0  0  0
 20  8  1  1  0  0  0
  8 41  1  0  0  0  0
 21  9  1  1  0  0  0
  9 42  1  0  0  0  0
 10 22  2  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 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  1  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83686

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAIAQAAIAAAAAAAAAAAFAAAAREBYAAAAiQAAFIAAHAAHKZAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R,5R)-1,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R,5R)-1,3,4,5-tetrahydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-hexanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,4<I>R</I>,5<I>R</I>)-1,3,4,5-tetrahydroxy-6-[(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]oxyhexan-2-one

> <PUBCHEM_IUPAC_NAME>
(3S,4R,5R)-1,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4R,5R)-6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1,3,4,5-tetrakis(oxidanyl)hexan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R,5R)-1,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h5-14,16-21H,1-3H2/t5-,6-,7-,8-,9-,10+,11-,12+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RJPPRBMGVWEZRR-WTZPKTTFSA-N

> <PUBCHEM_XLOGP3_AA>
-4.8

> <PUBCHEM_EXACT_MASS>
342.11621151

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

> <PUBCHEM_MOLECULAR_WEIGHT>
342.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OCC(C(C(C(=O)CO)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]([C@H]([C@@H](C(=O)CO)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
197

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.11621151

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
15  17  5
16  2  6
12  3  5
13  4  6
14  5  6
19  7  6
20  8  5
21  9  5

$$$$