null
  CDK     0224162329
null
 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.3339   -1.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   -3.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -4.0599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -4.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -3.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -3.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -3.5052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675   -3.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -2.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -1.5682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876   -2.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942    0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -0.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -3.0203    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  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  3  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13  8  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  4 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:105035

> <NAME>
3-(4-ethyl-5-methyl-3-thiophenyl)-4-(phenylmethyl)-1H-1,2,4-triazole-5-thione

> <STAR>
2

> <FORMULA>
C16H17N3S2

> <MASS>
315.459

> <MONOISOTOPIC_MASS>
315.08639

> <CHARGE>
0

> <SMILES>
CCC1=C(SC=C1C2=NNC(=S)N2CC3=CC=CC=C3)C

> <INCHI>
InChI=1S/C16H17N3S2/c1-3-13-11(2)21-10-14(13)15-17-18-16(20)19(15)9-12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,18,20)

> <INCHIKEY>
UTHTVLYHARKYPZ-UHFFFAOYSA-N

> <LINCS_ACCESSION>
LSM-16398

$$$$