Marvin  08080714572D          

 17 18  0  0  0  0            999 V2000
    1.7019    0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    0.4867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    1.7242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    0.4867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743    0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050   -1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    0.4867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874    0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 17 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 17 15  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <ID>
CHEBI:38130

> <NAME>
brussalexin A

> <STAR>
3

> <SYNONYM>
S-(1H-indol-3-ylmethyl) prop-2-en-1-ylthiocarbamate; S-(1H-indol-3-ylmethyl) allylthiocarbamate

> <IUPAC_NAME>
S-(1H-indol-3-ylmethyl) prop-2-en-1-ylcarbamothioate

> <FORMULA>
C13H14N2OS

> <MASS>
246.32914

> <MONOISOTOPIC_MASS>
246.08268

> <CHARGE>
0

> <SMILES>
C=CCNC(=O)SCc1c[nH]c2ccccc12

> <INCHI>
InChI=1S/C13H14N2OS/c1-2-7-14-13(16)17-9-10-8-15-12-6-4-3-5-11(10)12/h2-6,8,15H,1,7,9H2,(H,14,16)

> <INCHIKEY>
OBOJQFIBBALTIN-UHFFFAOYSA-N

$$$$