457676
  -OEChem-05142408032D

 49 50  0     1  0  0  0  0  0999 V2000
    6.0010   -0.9050    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
    7.7331   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0950    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
    4.2690   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5950    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
    6.8671    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    0.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    1.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    3.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    2.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2150    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
  1 17  1  0  0  0  0
 18  1  1  1  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
 13  3  1  1  0  0  0
  3 40  1  0  0  0  0
 15  4  1  6  0  0  0
  4 41  1  0  0  0  0
 16  5  1  1  0  0  0
  5 44  1  0  0  0  0
 19  6  1  6  0  0  0
  6 45  1  0  0  0  0
 20  7  1  1  0  0  0
  7 46  1  0  0  0  0
 21  8  1  6  0  0  0
  8 47  1  0  0  0  0
  9 23  1  0  0  0  0
  9 48  1  0  0  0  0
 10 24  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  1  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  6  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  1  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
457676

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPAAAAAAAAAAAAAAAAAAAAAAAAAAsSAAAAAAAAAAAAAAAHgAQCAAACDzxgAcACALABgAAAAAAAAAAAAAAAAAAAIAIAAATEAIAgAAnQAAHEACXAAHw4CwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]piperidine-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-(hydroxymethyl)-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]piperidine-3,4,5-triol

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6R)-2-methylol-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]piperidine-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H25NO10/c15-1-4-7(17)10(20)8(18)5(14-4)3-23-13-12(22)11(21)9(19)6(2-16)24-13/h4-22H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12-,13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VCIPQQCYKMORDY-KBYFLBCBSA-N

> <PUBCHEM_XLOGP3_AA>
-4.6

> <PUBCHEM_EXACT_MASS>
355.14784599

> <PUBCHEM_MOLECULAR_FORMULA>
C13H25NO10

> <PUBCHEM_MOLECULAR_WEIGHT>
355.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(N1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](N1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
192

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.14784599

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
18  1  5
12  17  5
14  23  6
22  24  5
13  3  5
15  4  6
16  5  5
19  6  6
20  7  5
21  8  6

$$$$