null
  CDK     0225161908
null
 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    0.7754    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -0.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.6766    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -1.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.5286    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  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 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 10  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  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 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
 20 22  1  0  0  0  0 
  5 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <ID>
CHEBI:119928

> <NAME>
2-[[2-(4-ethoxy-3-methoxyphenyl)-4-thiazolyl]methylthio]-5-methyl-1,3,4-thiadiazole

> <STAR>
2

> <FORMULA>
C16H17N3O2S3

> <MASS>
379.524

> <MONOISOTOPIC_MASS>
379.04829

> <CHARGE>
0

> <SMILES>
CCOC1=C(C=C(C=C1)C2=NC(=CS2)CSC3=NN=C(S3)C)OC

> <INCHI>
InChI=1S/C16H17N3O2S3/c1-4-21-13-6-5-11(7-14(13)20-3)15-17-12(8-22-15)9-23-16-19-18-10(2)24-16/h5-8H,4,9H2,1-3H3

> <INCHIKEY>
FQQDZAYAVCRXJU-UHFFFAOYSA-N

> <LINCS_ACCESSION>
LSM-31371

$$$$