null
  CDK     0225161900
null
 30 33  0  0  0  0  0  0  0  0999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    3.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    2.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    3.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    4.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282    5.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733    5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143    5.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    4.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    1.4998    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  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  2  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  3  0  0  0  0 
  9 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 19  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 20 30  1  0  0  0  0 
M  END
> <ID>
CHEBI:115012

> <NAME>
N-[[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-sulfanylidenemethyl]-5-methyl-3-phenyl-4-isoxazolecarboxamide

> <STAR>
2

> <FORMULA>
C22H20N4O2S2

> <MASS>
436.553

> <MONOISOTOPIC_MASS>
436.10277

> <CHARGE>
0

> <SMILES>
CC1CCC2=C(C1)SC(=C2C#N)NC(=S)NC(=O)C3=C(ON=C3C4=CC=CC=C4)C

> <INCHI>
InChI=1S/C22H20N4O2S2/c1-12-8-9-15-16(11-23)21(30-17(15)10-12)25-22(29)24-20(27)18-13(2)28-26-19(18)14-6-4-3-5-7-14/h3-7,12H,8-10H2,1-2H3,(H2,24,25,27,29)

> <INCHIKEY>
YHHQZLFZISHRPF-UHFFFAOYSA-N

> <LINCS_ACCESSION>
LSM-26474

$$$$