Marvin  04191116332D          

 19 21  0  0  1  0            999 V2000
    7.7908   -5.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900   -6.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128   -6.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -6.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5921   -5.4372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5086   -5.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086   -5.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2548   -5.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504   -6.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504   -3.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128   -4.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5921   -6.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0763   -5.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8542   -4.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -6.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -4.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663   -5.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663   -5.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  1  0  0  0
  8  2  1  0  0  0  0
 11  2  2  0  0  0  0
  7  3  1  0  0  0  0
 10  3  2  0  0  0  0
  6  4  1  0  0  0  0
  5  4  1  0  0  0  0
 13  4  2  0  0  0  0
  9  5  1  0  0  0  0
 12  6  1  0  0  0  0
 16  7  1  0  0  0  0
  8  7  2  0  0  0  0
 17  8  1  0  0  0  0
 15  9  1  0  0  0  0
 14  9  2  0  0  0  0
 15 12  1  0  0  0  0
 19 16  2  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <ID>
CHEBI:61918

> <NAME>
(S)-thalidomide

> <DEFINITION>
A 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione that has S-configuration at the chiral centre.

> <STAR>
3

> <SYNONYM>
S-(-)-thalidomide; L-thalidomide; l-thalidomide; (S)-thalidomide; (S)-(-)-thalidomide; (-)-thalidomide

> <IUPAC_NAME>
2-[(3S)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione

> <FORMULA>
C13H10N2O4

> <MASS>
258.22950

> <MONOISOTOPIC_MASS>
258.06406

> <CHARGE>
0

> <SMILES>
O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1

> <INCHI>
InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1

> <INCHIKEY>
UEJJHQNACJXSKW-VIFPVBQESA-N

> <CAS_REGISTRY_NUMBER>
841-67-8

> <REAXYS_REGISTRY_NUMBER>
5756816

> <CHEMIDPLUS>
841-67-8

$$$$