70247869
  -OEChem-04202401142D

 51 51  0     1  0  0  0  0  0999 V2000
    4.2690   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -2.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -1.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 15  2  1  6  0  0  0
 17  2  1  1  0  0  0
 13  3  1  6  0  0  0
  3 36  1  0  0  0  0
 14  4  1  6  0  0  0
  4 37  1  0  0  0  0
  5 18  1  0  0  0  0
  5 43  1  0  0  0  0
  6 20  1  0  0  0  0
  6 47  1  0  0  0  0
  7 22  1  0  0  0  0
  7 48  1  0  0  0  0
  8 21  2  0  0  0  0
  9 24  2  0  0  0  0
 12 10  1  6  0  0  0
 10 21  1  0  0  0  0
 10 32  1  0  0  0  0
 19 11  1  6  0  0  0
 11 24  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  6  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70247869

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAEQEAAAAAAAAAAAAIAIAAATEAIAgAAnQAAHFgCXAAHwcA8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H26N2O9/c1-6(20)15-8(3-17)9(4-18)24-14-11(16-7(2)21)13(23)12(22)10(5-19)25-14/h8-14,17-19,22-23H,3-5H2,1-2H3,(H,15,20)(H,16,21)/t8-,9+,10+,11-,12-,13+,14+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VGIHUOFYJBOPSW-DHGFIAHBSA-N

> <PUBCHEM_XLOGP3_AA>
-4

> <PUBCHEM_EXACT_MASS>
366.16383041

> <PUBCHEM_MOLECULAR_FORMULA>
C14H26N2O9

> <PUBCHEM_MOLECULAR_WEIGHT>
366.36

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

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

> <PUBCHEM_CACTVS_TPSA>
178

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.16383041

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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  10  6
19  11  6
16  18  6
15  2  6
17  2  5
13  3  6
14  4  6

$$$$