119301
  -OEChem-04292400262D

 55 56  0     1  0  0  0  0  0999 V2000
    8.5991   -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
    6.8671    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5000    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
    8.5991   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.5000    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
   10.3312    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    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
    8.5991   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -2.0000    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
    6.0010    1.0000    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  1  0  0  0  0  0  0  0  0  0
    9.4651   -1.0000    0.0000 C   0  0  1  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
    6.8671   -0.5000    0.0000 C   0  0  0  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
   10.3312    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3800    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
    9.1360   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.6200    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
    6.5380    1.3100    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
   10.0021   -1.3100    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
    6.2565   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.0826    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
    3.8015    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.1200    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
   11.3312   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9512    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7112    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312   -0.1200    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 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
 18  3  1  6  0  0  0
  3 23  1  0  0  0  0
 21  4  1  1  0  0  0
  4 25  1  0  0  0  0
 14  5  1  6  0  0  0
  5 43  1  0  0  0  0
 15  6  1  1  0  0  0
  6 44  1  0  0  0  0
 16  7  1  6  0  0  0
  7 45  1  0  0  0  0
 17  8  1  1  0  0  0
  8 46  1  0  0  0  0
 19  9  1  6  0  0  0
  9 47  1  0  0  0  0
 20 10  1  1  0  0  0
 10 48  1  0  0  0  0
 11 24  1  0  0  0  0
 11 55  1  0  0  0  0
 12 28  3  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  1  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  6  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 49  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
M  END
> <PUBCHEM_COMPOUND_CID>
119301

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAACAAADFSxgAMCCAAABgAQBAAAAAAAAAAAAAAAAAAAAAARkAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
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-propanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
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]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-[[(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]oxypropanenitrile

> <PUBCHEM_IUPAC_NAME>
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]oxypropanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
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-propanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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-propionitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FERSMFQBWVBKQK-CXTTVELOSA-N

> <PUBCHEM_XLOGP3_AA>
-3.8

> <PUBCHEM_EXACT_MASS>
409.15841068

> <PUBCHEM_MOLECULAR_FORMULA>
C16H27NO11

> <PUBCHEM_MOLECULAR_WEIGHT>
409.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(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#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>
409.15841068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

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

$$$$
