441467
  -OEChem-05132422502D

 37 37  0     1  0  0  0  0  0999 V2000
    4.2690    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0010    1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    3.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7150    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
 14  2  1  6  0  0  0
  8  3  1  1  0  0  0
  3 26  1  0  0  0  0
  9  4  1  6  0  0  0
  4 27  1  0  0  0  0
 10  5  1  6  0  0  0
  5 30  1  0  0  0  0
  6 13  1  0  0  0  0
  6 37  1  0  0  0  0
  7 18  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  1  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  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 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  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
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441467

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAACAAADFSxgAMCCAAABgAQBAAAAAAAAAAAAAAAAAAAAAARkAIAAAAiQAAFAAAHAAnAYAwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-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]oxybutanenitrile

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WEWBWVMTOYUPHH-QHAQEBJBSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
261.12123733

> <PUBCHEM_MOLECULAR_FORMULA>
C11H19NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
261.27

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@](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>
261.12123733

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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
14  2  6
8  3  5
9  4  6
10  5  6

$$$$