71299671
  -OEChem-05042415312D

 33 32  0     1  0  0  0  0  0999 V2000
    2.3426    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2087    1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4766    1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4766    2.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2087    2.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6106    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    2.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4967    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    6.9300    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
  9  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  6  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 32  1  0  0  0  0
  7 33  1  0  0  0  0
 10  8  1  1  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  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  1  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
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71299671

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
235

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAEQEAAAAAAAAAAAAIAIAAATEAIAgAAHQAAHFgCXAAHwcAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H15NO6.H2O/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;/h4-8,10,12-14H,2H2,1H3,(H,9,11);1H2/t4-,5+,6-,7-,8+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
VVQPUTSNIMAJPT-UMZZVFJCSA-N

> <PUBCHEM_EXACT_MASS>
239.10050188

> <PUBCHEM_MOLECULAR_FORMULA>
C8H17NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
239.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1O)CO)O)O.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O.O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.10050188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  5
9  2  5
11  3  6
13  4  6
10  8  5

$$$$