null
  CDK     0225161918
null
 28 31  0  0  0  0  0  0  0  0999 V2000
    1.1270   -4.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  4  1  0  0  0  0 
 10  7  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 10  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 13  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17 20  1  0  0  0  0 
 12 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 24  1  0  0  0  0 
 11 27  1  1  0  0  0 
 27 28  1  0  0  0  0 
M  END
> <ID>
CHEBI:130227

> <NAME>
LSM-41776

> <STAR>
2

> <FORMULA>
C21H28N2O4S

> <MASS>
404.525

> <MONOISOTOPIC_MASS>
404.17698

> <CHARGE>
0

> <SMILES>
CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)S(=O)(=O)C)C(=O)CC4CC4)CO

> <INCHI>
InChI=1S/C21H28N2O4S/c1-3-4-15-7-9-17(10-8-15)20-18(12-24)23(19(25)11-16-5-6-16)21(20)13-22(14-21)28(2,26)27/h3-4,7-10,16,18,20,24H,5-6,11-14H2,1-2H3/t18-,20-/m1/s1

> <INCHIKEY>
YXGWNASAQRCDCX-UYAOXDASSA-N

> <LINCS_ACCESSION>
LSM-41776

$$$$