119533
  -OEChem-04282423582D

 58 59  0     1  0  0  0  0  0999 V2000
    7.7331   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4651    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -2.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -2.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4651    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    2.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4651    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8451    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4651   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412    1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212    2.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
 19  3  1  1  0  0  0
  3 22  1  0  0  0  0
 17  4  1  1  0  0  0
 25  4  1  6  0  0  0
 14  5  1  6  0  0  0
  5 44  1  0  0  0  0
 15  6  1  1  0  0  0
  6 45  1  0  0  0  0
 16  7  1  6  0  0  0
  7 46  1  0  0  0  0
 18  8  1  6  0  0  0
  8 47  1  0  0  0  0
 20  9  1  1  0  0  0
  9 48  1  0  0  0  0
 21 10  1  6  0  0  0
 10 49  1  0  0  0  0
 11 24  1  0  0  0  0
 11 55  1  0  0  0  0
 12 29  3  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  1  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  1  0  0  0
 23 39  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119533

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAACAAADFSxgAMCCAAABgAQBAAAAAAAAAAAAAAAAAAAAAARkAIAAAAiQAAFAAAHAAnAYAwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-methyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-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-[[(2<I>R</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]oxymethyl]oxan-2-yl]oxybutanenitrile

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-butyronitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WOSYVGNDRYBQCQ-BARGLTKPSA-N

> <PUBCHEM_XLOGP3_AA>
-3.3

> <PUBCHEM_EXACT_MASS>
423.17406074

> <PUBCHEM_MOLECULAR_FORMULA>
C17H29NO11

> <PUBCHEM_MOLECULAR_WEIGHT>
423.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)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[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.17406074

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
21  10  6
13  22  5
23  24  5
19  3  5
17  4  5
25  4  6
14  5  6
15  6  5
16  7  6
18  8  6
20  9  5

$$$$
