46780032
  -OEChem-05072403022D

 55 56  0     1  0  0  0  0  0999 V2000
    4.2690    1.9050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    1.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -2.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
 17  2  1  6  0  0  0
 21  2  1  1  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
 18  5  1  1  0  0  0
  5 46  1  0  0  0  0
 22  6  1  1  0  0  0
  6 47  1  0  0  0  0
 23  7  1  1  0  0  0
  7 48  1  0  0  0  0
 24  8  1  1  0  0  0
  8 49  1  0  0  0  0
 25  9  1  1  0  0  0
  9 50  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 51  1  0  0  0  0
 12 29  2  0  0  0  0
 13 55  1  0  0  0  0
 20 16  1  1  0  0  0
 16 29  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 27  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  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 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46780032

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
685

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPABAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABoAIAAEQEDAAAAAAAAAAAIAIAAATEAIAgAAnQAAHFgCXAAHwcA8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H25NO14S/c1-4(17)15-7-9(19)12(6(27-13(7)22)3-26-30(23,24)25)29-14-11(21)10(20)8(18)5(2-16)28-14/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/t5?,6?,7-,8-,9+,10-,11-,12+,13+,14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NTMMYALXQBBJDF-NBVJKCIVSA-N

> <PUBCHEM_XLOGP3_AA>
-5.1

> <PUBCHEM_EXACT_MASS>
463.09957564

> <PUBCHEM_MOLECULAR_FORMULA>
C14H25NO14S

> <PUBCHEM_MOLECULAR_WEIGHT>
463.4

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

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

> <PUBCHEM_CACTVS_TPSA>
250

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
463.09957564

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
20  16  5
19  27  3
17  2  6
21  2  5
26  28  3
18  5  5
22  6  5
23  7  5
24  8  5
25  9  5

$$$$