70251568
  -OEChem-04252412012D

 35 35  0     1  0  0  0  0  0999 V2000
    4.2690    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    1.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -2.9050    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 16  1  0  0  0  0
 11  3  1  1  0  0  0
  3 27  1  0  0  0  0
 13  4  1  6  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
 10  8  1  1  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 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  1  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>
70251568

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H17NO7/c1-4(13)11-7-9(17-5(2)14)8(15)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>
YNJNXDFAPWSUSI-KBDSZGMXSA-N

> <PUBCHEM_XLOGP3_AA>
-2

> <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)O)OC(=O)C

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

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.10050188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$