70680317
  -OEChem-05052414092D

 78 80  0     1  0  0  0  0  0999 V2000
    6.0010   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3312    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651    3.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  1  0  0  0
 25  1  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23  3  1  1  0  0  0
 24  3  1  1  0  0  0
  4 25  1  0  0  0  0
  4 32  1  0  0  0  0
  5 29  1  0  0  0  0
  5 33  1  0  0  0  0
 20  6  1  1  0  0  0
  6 63  1  0  0  0  0
 21  7  1  6  0  0  0
  7 65  1  0  0  0  0
 27  8  1  6  0  0  0
  8 66  1  0  0  0  0
 28  9  1  1  0  0  0
  9 67  1  0  0  0  0
 31 10  1  6  0  0  0
 10 68  1  0  0  0  0
 33 11  1  6  0  0  0
 11 69  1  0  0  0  0
 12 34  1  0  0  0  0
 12 70  1  0  0  0  0
 13 35  1  0  0  0  0
 13 71  1  0  0  0  0
 14 36  1  0  0  0  0
 14 72  1  0  0  0  0
 15 37  2  0  0  0  0
 16 38  2  0  0  0  0
 26 17  1  6  0  0  0
 17 37  1  0  0  0  0
 17 60  1  0  0  0  0
 30 18  1  1  0  0  0
 18 38  1  0  0  0  0
 18 64  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 34  1  1  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 29  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 30  1  0  0  0  0
 27 49  1  0  0  0  0
 28 31  1  0  0  0  0
 28 50  1  0  0  0  0
 29 35  1  6  0  0  0
 29 51  1  0  0  0  0
 30 33  1  0  0  0  0
 30 52  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
 32 36  1  1  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 35 58  1  0  0  0  0
 35 59  1  0  0  0  0
 36 61  1  0  0  0  0
 36 62  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680317

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
854

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAEQEAAAAAAAAAAAAIAIAAATEAIAgAAnQAAHFgCXAAHwcA8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)18(9(4-26)36-20(11)35)40-22-17(34)16(33)19(10(5-27)38-22)39-21-12(24-7(2)29)14(31)13(30)8(3-25)37-21/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QKUOCJMMCKELLD-XMLPSIQJSA-N

> <PUBCHEM_XLOGP3_AA>
-6.9

> <PUBCHEM_EXACT_MASS>
586.22213313

> <PUBCHEM_MOLECULAR_FORMULA>
C22H38N2O16

> <PUBCHEM_MOLECULAR_WEIGHT>
586.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
286

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
586.22213313

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <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>
19  1  5
25  1  6
31  10  6
33  11  6
26  17  6
30  18  5
22  34  5
29  35  6
23  3  5
24  3  5
32  36  5
20  6  5
21  7  6
27  8  6
28  9  5

$$$$