CDK     1030232201

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4454   -2.5070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4198   -3.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 O   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  4  2  0  0  0  0 
  2  5  1  0  0  0  0 
  6  3  1  0  0  0  0 
  5  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  6 10  1  6  0  0  0 
  7 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  8 13  2  0  0  0  0 
  9 14  2  0  0  0  0 
  9 15  1  0  0  0  0 
 11 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
  4  6  1  0  0  0  0 
 13 16  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <ID>
CHEBI:215257

> <NAME>
(R)-desferri-ferrithiocinmethylester

> <STAR>
2

> <IUPAC_NAME>
2-(4-hydroxyphenyl)ethyl (4R)-2-(3-hydroxypyridin-2-yl)-4-methyl-5H-1,3-thiazole-4-carboxylate

> <FORMULA>
C18H18N2O4S

> <MASS>
358.410

> <MONOISOTOPIC_MASS>
358.09873

> <CHARGE>
0

> <SMILES>
S1C(=N[C@@](C1)(C(=O)OCCC2=CC=C(O)C=C2)C)C3=NC=CC=C3O

> <INCHI>
InChI=1S/C18H18N2O4S/c1-18(11-25-16(20-18)15-14(22)3-2-9-19-15)17(23)24-10-8-12-4-6-13(21)7-5-12/h2-7,9,21-22H,8,10-11H2,1H3/t18-/m0/s1

> <INCHIKEY>
MAGHMFIGCXZRQB-SFHVURJKSA-N

$$$$