2746181
  CDK     0416232200

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.7935   -2.1640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3736    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.6755    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.2466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.1640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0 
  2 15  1  0  0  0  0 
  3 15  1  0  0  0  0 
  4 15  1  0  0  0  0 
  5 10  2  0  0  0  0 
  6  8  1  0  0  0  0 
  6 10  1  0  0  0  0 
  6 12  1  0  0  0  0 
  7 16  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 16  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 13  2  0  0  0  0 
 11 15  1  0  0  0  0 
 12 14  2  0  0  0  0 
 13 14  1  0  0  0  0 
M  END
> <ID>
CHEBI:195046

> <NAME>
3-[2-Oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanethioamide

> <STAR>
2

> <IUPAC_NAME>
3-[2-oxo-3-(triluoromethyl)pyridin-1-yl]propanethioamide

> <FORMULA>
C9H9F3N2OS

> <MASS>
250.240

> <MONOISOTOPIC_MASS>
250.03877

> <CHARGE>
0

> <SMILES>
S=C(N)CCN1C(=O)C(=CC=C1)C(F)(F)F

> <INCHI>
InChI=1S/C9H9F3N2OS/c10-9(11,12)6-2-1-4-14(8(6)15)5-3-7(13)16/h1-2,4H,3,5H2,(H2,13,16)

> <INCHIKEY>
HNSCPXKBKQVXMY-UHFFFAOYSA-N

$$$$