71191322
  -OEChem-05112412502D

 32 32  0     1  0  0  0  0  0999 V2000
    4.2690    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    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
    6.0010    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0000    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
    6.0010   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 C   0  0  0  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
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    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
    6.0010    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  1  0  0  0
  2 25  1  0  0  0  0
 11  3  1  6  0  0  0
  3 26  1  0  0  0  0
 13  4  1  1  0  0  0
  4 27  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71191322

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
251

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcACALABgAIAAEQEAAAAAAAAAAAAICIAAATUAIAgAAXQAAHFgCXAAHwcAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-N-[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-N-[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-oxanyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-<I>N</I>-[(2<I>R</I>,4<I>R</I>,5<I>S</I>)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-amino-N-[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-N-[(2R,4R,5S)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-N-[(2R,4R,5S)-2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16N2O6/c9-1-4(12)10-5-7(14)6(13)3(2-11)16-8(5)15/h3,5-8,11,13-15H,1-2,9H2,(H,10,12)/t3?,5?,6-,7-,8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XMUAETPXVCXMDT-ZTIYZWPDSA-N

> <PUBCHEM_XLOGP3>
-2.6

> <PUBCHEM_EXACT_MASS>
236.10083623

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
236.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)O)NC(=O)CN)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C1[C@H]([C@@H](C([C@@H](O1)O)NC(=O)CN)O)O)O

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.10083623

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
12  14  3
10  2  5
11  3  6
13  4  5
9  7  3

$$$$