11128
  -OEChem-05122414312D

 34 34  0     1  0  0  0  0  0999 V2000
    4.2690    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12  2  1  1  0  0  0
  2 14  1  0  0  0  0
  8  3  1  1  0  0  0
  3 25  1  0  0  0  0
  9  4  1  6  0  0  0
  4 26  1  0  0  0  0
 10  5  1  6  0  0  0
  5 27  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7 17  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  1  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11128

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAACAAADFSxgAMCCAAABgAQBAAAAAAAAAAAAAAAAAAAAAARkAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-2-[(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]oxypropanenitrile

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QLTCHMYAEJEXBT-ZEBDFXRSSA-N

> <PUBCHEM_XLOGP3>
-1.8

> <PUBCHEM_EXACT_MASS>
247.10558726

> <PUBCHEM_MOLECULAR_FORMULA>
C10H17NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
247.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C#N)OC1C(C(C(C(O1)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.10558726

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
11  13  5
12  2  5
8  3  5
9  4  6
10  5  6

$$$$