5462244
  -OEChem-05302104272D

 39 39  0     1  0  0  0  0  0999 V2000
    4.2690    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    1.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    1.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 10  2  1  1  0  0  0
 16  2  1  1  0  0  0
 12  3  1  6  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8 19  2  0  0  0  0
 11  9  1  6  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  1  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5462244

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAGQGAIAAAAAAAAAAIFIAAATEAIAgAQHQAAHFgCXAAHwcAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MNLRQHMNZILYPY-MKFCKLDKSA-N

> <PUBCHEM_XLOGP3_AA>
-2.1

> <PUBCHEM_EXACT_MASS>
293.11106656

> <PUBCHEM_MOLECULAR_FORMULA>
C11H19NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
293.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C

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

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.11106656

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  15  5
10  2  5
16  2  5
12  3  6
14  4  3
11  9  6

$$$$
