71315874
  -OEChem-04262415262D

 35 35  0     1  0  0  0  0  0999 V2000
    5.4641    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    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  6  0  0  0
  2 16  1  0  0  0  0
  9  3  1  1  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71315874

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
321

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAGQGAAAAAAAAAAAAIAIAAATEAIAgAAHQAAHFgCXAAHwcAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,4R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S,4R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)-3-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>,4<I>R</I>)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(3S,4R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,4R)-5-acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3S,4R)-5-acetamido-4,6-dihydroxy-2-methylol-tetrahydropyran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H17NO7/c1-4(13)11-7-8(15)9(17-5(2)14)6(3-12)18-10(7)16/h6-10,12,15-16H,3H2,1-2H3,(H,11,13)/t6?,7?,8-,9-,10?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IUMAERNNNSJETG-CTOGJURTSA-N

> <PUBCHEM_XLOGP3_AA>
-2.6

> <PUBCHEM_EXACT_MASS>
263.10050188

> <PUBCHEM_MOLECULAR_FORMULA>
C10H17NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
263.24

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1[C@H]([C@@H](C(OC1O)CO)OC(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.10050188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  6
9  3  5
13  4  3
11  8  3

$$$$