70788957
  -OEChem-04182412152D

 59 60  0     1  0  0  0  0  0999 V2000
    6.0010   -3.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -4.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -2.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651    1.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -1.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    1.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651    2.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    3.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5072    4.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    5.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  1 15  2  0  0  0  0
  1 16  2  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  2  0  0  0  0
  2 19  2  0  0  0  0
 21  3  1  6  0  0  0
 23  3  1  1  0  0  0
  4 23  1  0  0  0  0
  4 29  1  0  0  0  0
  5 25  1  0  0  0  0
  5 30  1  0  0  0  0
 26  6  1  1  0  0  0
 22  7  1  1  0  0  0
  7 50  1  0  0  0  0
 24  8  1  6  0  0  0
  8 51  1  0  0  0  0
 28  9  1  1  0  0  0
  9 52  1  0  0  0  0
 30 10  1  1  0  0  0
 10 53  1  0  0  0  0
 11 32  1  0  0  0  0
 12 31  1  0  0  0  0
 12 54  1  0  0  0  0
 13 58  1  0  0  0  0
 14 33  2  0  0  0  0
 17 59  1  0  0  0  0
 27 20  1  6  0  0  0
 20 33  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 35  1  0  0  0  0
 22 27  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 31  1  1  0  0  0
 25 39  1  0  0  0  0
 26 28  1  0  0  0  0
 26 40  1  0  0  0  0
 27 30  1  0  0  0  0
 27 41  1  0  0  0  0
 28 29  1  0  0  0  0
 28 42  1  0  0  0  0
 29 32  1  1  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 33 34  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70788957

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
900

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPgBgAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABoAIAAEQEDAAAAAAAAAAAIAIAAATEAIAgAAnQAAHFgCXAAHwcA8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H25NO17S2/c1-4(17)15-7-9(19)11(5(2-16)29-13(7)21)31-14-10(20)12(32-34(25,26)27)8(18)6(30-14)3-28-33(22,23)24/h5-14,16,18-21H,2-3H2,1H3,(H,15,17)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PVIPSRUUDVKTRC-ZPXFZQJSSA-N

> <PUBCHEM_XLOGP3_AA>
-6.1

> <PUBCHEM_EXACT_MASS>
543.05639068

> <PUBCHEM_MOLECULAR_FORMULA>
C14H25NO17S2

> <PUBCHEM_MOLECULAR_WEIGHT>
543.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)COS(=O)(=O)O)O)OS(=O)(=O)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)COS(=O)(=O)O)O)OS(=O)(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
302

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
543.05639068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
30  10  5
27  20  6
25  31  5
29  32  5
21  3  6
23  3  5
26  6  5
22  7  5
24  8  6
28  9  5

$$$$