11727586
  -OEChem-06212103442D

 45 46  0     1  0  0  0  0  0999 V2000
    6.8671   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
 18  1  1  6  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
 13  3  1  1  0  0  0
  3 37  1  0  0  0  0
 14  4  1  6  0  0  0
  4 38  1  0  0  0  0
 15  5  1  6  0  0  0
  5 39  1  0  0  0  0
 16  6  1  6  0  0  0
  6 40  1  0  0  0  0
  7 17  1  0  0  0  0
  7 41  1  0  0  0  0
 19  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
 21 10  1  1  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 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  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  1  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11727586

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAACAAAQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,4S,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycyclohexane-1,2,3,4,5-pentol

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,4<I>S</I>,5<I>S</I>)-6-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,4S,5S)-6-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,4S,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxycyclohexane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8+,9+,10-,11?,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VCWMRQDBPZKXKG-ZNVDUFQESA-N

> <PUBCHEM_XLOGP3_AA>
-5.3

> <PUBCHEM_EXACT_MASS>
342.11621151

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22O11

> <PUBCHEM_MOLECULAR_WEIGHT>
342.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)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)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
201

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.11621151

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
18  1  6
21  10  5
22  23  5
13  3  5
14  4  6
15  5  6
16  6  6
19  8  6
20  9  5

$$$$
