71165461
  -OEChem-05052422342D

 50 50  0     1  0  0  0  0  0999 V2000
    4.2690   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8450    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
    4.2690    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8450    0.0000 N   0  0  0  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
    4.2690   -2.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  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
    3.4030   -0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    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
    6.8671    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -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
    3.4030   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5350    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
    1.9264   -0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  1  0  0  0
 17  2  1  6  0  0  0
 13  3  1  1  0  0  0
  3 36  1  0  0  0  0
 15  4  1  6  0  0  0
  4 37  1  0  0  0  0
  5 18  1  0  0  0  0
  5 42  1  0  0  0  0
 19  6  1  1  0  0  0
  6 43  1  0  0  0  0
  7 20  1  0  0  0  0
  7 44  1  0  0  0  0
  8 23  1  0  0  0  0
  8 50  1  0  0  0  0
  9 22  2  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 31  1  0  0  0  0
 11 21  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71165461

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAEQEAAAAAAAAAAAAIAIAAATEAIAgAAnQAAHFgCXAAHwcA8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2S,4R,5S)-2-[(1S)-1-[(1R)-2-amino-1-hydroxy-ethyl]-2,3-dihydroxy-propoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S,4R,5S)-2-[(2R,3S)-1-amino-2,4,5-trihydroxypentan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>,4<I>R</I>,5<I>S</I>)-2-[(2<I>R</I>,3<I>S</I>)-1-amino-2,4,5-trihydroxypentan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(2S,4R,5S)-2-[(2R,3S)-1-amino-2,4,5-trihydroxypentan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S,4R,5S)-2-[(2R,3S)-1-azanyl-2,4,5-tris(oxidanyl)pentan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2S,4R,5S)-2-[(1S)-1-[(1R)-2-amino-1-hydroxy-ethyl]-2,3-dihydroxy-propoxy]-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H26N2O9/c1-5(18)15-9-11(22)10(21)8(4-17)23-13(9)24-12(6(19)2-14)7(20)3-16/h6-13,16-17,19-22H,2-4,14H2,1H3,(H,15,18)/t6-,7?,8?,9?,10-,11-,12+,13+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MFXNQLKAULBWFO-KOWSONFNSA-N

> <PUBCHEM_XLOGP3_AA>
-4.8

> <PUBCHEM_EXACT_MASS>
354.16383041

> <PUBCHEM_MOLECULAR_FORMULA>
C13H26N2O9

> <PUBCHEM_MOLECULAR_WEIGHT>
354.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1OC(C(CN)O)C(CO)O)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1[C@H]([C@@H](C(O[C@H]1O[C@@H]([C@@H](CN)O)C(CO)O)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
195

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.16383041

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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  10  3
16  18  3
14  2  5
17  2  6
13  3  5
15  4  6
19  6  5
20  7  3

$$$$