15098525
  -OEChem-04262402422D

 39 39  0     1  0  0  0  0  0999 V2000
    4.2690    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    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    1.8450    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
    6.8671    1.3450    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    0.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    1.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6550    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
    2.5369   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -2.6181    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
    2.8469   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  8  2  1  1  0  0  0
  2 14  1  0  0  0  0
 10  3  1  6  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 15  2  0  0  0  0
  9  7  1  6  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  1  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15098525

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
274

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAEQEAAAAAAAAAAAAIAIAAATEAIAgAAHQAAHFgCXAAHwcAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H21NO6/c1-3-4-17-10-8(12-6(2)14)11(16)18-7(5-13)9(10)15/h7-11,13,15-16H,3-5H2,1-2H3,(H,12,14)/t7-,8-,9-,10-,11?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XOJYLWCQWGEFFX-VZVZTSLSSA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
263.13688739

> <PUBCHEM_MOLECULAR_FORMULA>
C11H21NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
263.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1C(C(OC(C1O)CO)O)NC(=O)C

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

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.13688739

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
11  13  5
8  2  5
10  3  6
12  4  3
9  7  6

$$$$