null
  CDK     0224162328
null
 20 21  0  0  0  0  0  0  0  0999 V2000
    0.5037   -2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -3.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -4.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -5.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -4.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    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 
  6  2  1  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  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 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 16 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <ID>
CHEBI:103950

> <NAME>
N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(1-methyl-5-tetrazolyl)thio]ethanamine

> <STAR>
2

> <FORMULA>
C12H16BrN5OS

> <MASS>
358.258

> <MONOISOTOPIC_MASS>
357.02589

> <CHARGE>
0

> <SMILES>
CN1C(=NN=N1)SCCNCC2=C(C=CC(=C2)Br)OC

> <INCHI>
InChI=1S/C12H16BrN5OS/c1-18-12(15-16-17-18)20-6-5-14-8-9-7-10(13)3-4-11(9)19-2/h3-4,7,14H,5-6,8H2,1-2H3

> <INCHIKEY>
MWVFSBOSJAKLQG-UHFFFAOYSA-N

> <LINCS_ACCESSION>
LSM-15303

$$$$