Marvin  11090711122D          

 20 22  0  0  0  0            999 V2000
   -1.8425    1.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    1.0386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1287    1.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8450   -0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8450   -1.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    0.2114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4154   -0.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    0.2136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2733   -0.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721    1.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    1.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    2.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    2.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303    1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    2.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.9757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    2.2378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  8  1  0  0  0  0
  8  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  3  1  0  0  0  0
  2 10  1  1  0  0  0
  3 12  1  1  0  0  0
  4  5  1  1  0  0  0
  6  7  1  6  0  0  0
  8  9  1  6  0  0  0
 10 11  1  0  0  0  0
 19 12  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 13 16  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 20 17  2  0  0  0  0
M  END
> <ID>
CHEBI:45823

> <NAME>
2-(beta-D-glucosyl)benzothiazole

> <STAR>
3

> <IUPAC_NAME>
(1R)-1,5-anhydro-1-(1,3-benzothiazol-2-yl)-D-glucitol

> <FORMULA>
C13H15NO5S

> <MASS>
297.32794

> <MONOISOTOPIC_MASS>
297.06709

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1nc2ccccc2s1

> <INCHI>
InChI=1S/C13H15NO5S/c15-5-7-9(16)10(17)11(18)12(19-7)13-14-6-3-1-2-4-8(6)20-13/h1-4,7,9-12,15-18H,5H2/t7-,9-,10+,11-,12-/m1/s1

> <INCHIKEY>
VXYWGTFRKRQDQI-DVYMNCLGSA-N

$$$$