656493
  -OEChem-04262423192D

 55 57  0     1  0  0  0  0  0999 V2000
    7.7331   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3312    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 18  2  1  6  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
 13  4  1  6  0  0  0
  4 44  1  0  0  0  0
 16  5  1  1  0  0  0
 23  5  1  1  0  0  0
 14  6  1  1  0  0  0
  6 45  1  0  0  0  0
 15  7  1  6  0  0  0
  7 46  1  0  0  0  0
 19  8  1  1  0  0  0
  8 48  1  0  0  0  0
 20  9  1  6  0  0  0
  9 49  1  0  0  0  0
 21 10  1  6  0  0  0
 10 50  1  0  0  0  0
 11 25  3  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  1  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  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 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
656493

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAAABAAAAHgAACAAADBSxmAMwCIAABgCQBiBCAAACAAAgAAAIiAAACIgZtiKAMRiicAAlwAEPqA/A4KwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-2-oxanyl]oxymethyl]-2-oxanyl]oxy]acetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</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>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile

> <PUBCHEM_IUPAC_NAME>
(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[[(2S,3R,4S,5S)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YYYCJNDALLBNEG-GNRUMFBNSA-N

> <PUBCHEM_XLOGP3_AA>
-2.6

> <PUBCHEM_EXACT_MASS>
427.14784599

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25NO10

> <PUBCHEM_MOLECULAR_WEIGHT>
427.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C#N)C3=CC=CC=C3)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.14784599

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
21  10  6
12  17  5
18  2  6
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
13  4  6
16  5  5
23  5  5
14  6  5
15  7  6
19  8  5
20  9  6

$$$$