Marvin  04230712512D          

 15 16  0  0  0  0            999 V2000
   -1.9375    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    0.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    3.3029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    3.1320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    2.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    2.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    1.8601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  9  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  9  7  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 14 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <ID>
CHEBI:38119

> <NAME>
brassinin

> <STAR>
3

> <SYNONYM>
methyl (1H-indol-3-ylmethyl)dithiocarbamate; Brassinine

> <IUPAC_NAME>
methyl (1H-indol-3-ylmethyl)carbamodithioate

> <FORMULA>
C11H12N2S2

> <MASS>
236.35846

> <MONOISOTOPIC_MASS>
236.04419

> <CHARGE>
0

> <SMILES>
CSC(=S)NCc1c[nH]c2ccccc12

> <INCHI>
InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)

> <INCHIKEY>
QYKQWFZDEDFELK-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3611293

> <CAS_REGISTRY_NUMBER>
105748-59-2

> <CHEMIDPLUS>
105748-59-2

$$$$