null
  CDK     0224162333
null
 21 23  0  0  0  0  0  0  0  0999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650    1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  2  1  0  0  0  0 
  8  9  2  0  0  0  0 
  7 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  3  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
M  END
> <ID>
CHEBI:109390

> <NAME>
1,3-dimethyl-8-[2-(1-pyrrolidinyl)ethylthio]-6-sulfanylidene-7H-purin-2-one

> <STAR>
2

> <FORMULA>
C13H19N5OS2

> <MASS>
325.456

> <MONOISOTOPIC_MASS>
325.10310

> <CHARGE>
0

> <SMILES>
CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCCN3CCCC3

> <INCHI>
InChI=1S/C13H19N5OS2/c1-16-10-9(11(20)17(2)13(16)19)14-12(15-10)21-8-7-18-5-3-4-6-18/h3-8H2,1-2H3,(H,14,15)

> <INCHIKEY>
KLAIFKHPSDRWRR-UHFFFAOYSA-N

> <LINCS_ACCESSION>
LSM-20788

$$$$