441462
  -OEChem-04282423232D

 59 61  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
    6.0010   -2.9050    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
    7.7331   -3.9050    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
    9.4651   -2.9050    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
    7.7331    1.0950    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
    4.2690    0.0950    0.0000 C   0  0  2  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
    3.4030    0.5950    0.0000 C   0  0  2  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    1.5950    0.0000 C   0  0  1  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
    8.5991   -1.4050    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    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
   10.3312    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5950    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
   11.1972    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.5950    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
    3.7320   -0.2150    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
    2.8660    0.9050    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
    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
    8.5991   -0.7850    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
    3.7320   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.5950    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
   10.0021   -0.2150    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
    9.7942    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
 19  3  1  1  0  0  0
  3 23  1  0  0  0  0
 14  4  1  6  0  0  0
  4 47  1  0  0  0  0
 22  5  1  1  0  0  0
 25  5  1  6  0  0  0
 15  6  1  1  0  0  0
  6 48  1  0  0  0  0
 16  7  1  6  0  0  0
  7 49  1  0  0  0  0
 17  8  1  6  0  0  0
  8 50  1  0  0  0  0
 18  9  1  1  0  0  0
  9 51  1  0  0  0  0
 20 10  1  6  0  0  0
 10 52  1  0  0  0  0
 11 24  1  0  0  0  0
 11 54  1  0  0  0  0
 12 27  3  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  1  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  1  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441462

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAAABAAAAHgAACAAADBSxmAMwCIAABgCQBiBCAAACAAAgAAAIiAAACIgZtiKAMRiicAAlwAEPqA/A4KwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-phenyl-2-[(2R,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-acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-phenyl-2-[[(2R,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]acetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-phenyl-2-[(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-[[(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]oxyacetonitrile

> <PUBCHEM_IUPAC_NAME>
(2S)-2-phenyl-2-[(2R,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]oxyacetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[(2R,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-phenyl-ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-phenyl-2-[(2R,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-acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XUCIJNAGGSZNQT-UUGBRMIUSA-N

> <PUBCHEM_XLOGP3_AA>
-2.7

> <PUBCHEM_EXACT_MASS>
457.15841068

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27NO11

> <PUBCHEM_MOLECULAR_WEIGHT>
457.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.15841068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
20  10  6
13  23  5
21  24  5
26  28  8
26  29  8
28  30  8
29  31  8
19  3  5
30  32  8
31  32  8
14  4  6
22  5  5
25  5  6
15  6  5
16  7  6
17  8  6
18  9  5

$$$$
