Ketcher 03292114352D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
   10.2155  -12.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2155  -13.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495  -12.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495  -14.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834  -12.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834  -13.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1666  -12.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7543  -13.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1666  -13.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6174  -12.0242    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.3495  -15.0242    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.4756  -11.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7543  -13.0242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3421  -12.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3421  -13.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2932  -12.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2932  -13.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1343  -14.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8774  -15.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0364  -14.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8285  -15.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0331  -11.2641    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.1022  -11.9364    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.5715  -15.8406    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.7846  -10.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0     0  0
  2  4  2  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  6  2  0     0  0
  1  7  1  0     0  0
  1  2  1  0     0  0
  7  8  2  0     0  0
  2  9  1  0     0  0
  8  9  1  0     0  0
  5 10  1  0     0  0
  4 11  1  0     0  0
  7 12  1  0     0  0
  8 13  1  0     0  0
 13 14  1  0     0  0
 13 15  1  0     0  0
 14 16  2  0     0  0
 16 17  1  0     0  0
 15 18  1  0     0  0
 15 17  2  0     0  0
 18 19  2  0     0  0
 17 20  1  0     0  0
 19 21  1  0     0  0
 20 21  2  0     0  0
 14 22  1  0     0  0
 16 23  1  0     0  0
 21 24  1  0     0  0
 12 25  3  0     0  0
M  END
> <ID>
CHEBI:167886

> <NAME>
aetokthonotoxin

> <DEFINITION>
A bromoindole that is 2,3,5-tribromo-1H-indole which is substituted by a 5,7-dibromo-3-cyano-1H-indol-2-yl group at position 1. It is a biindole alkaloid isolated from the cyanobacterium Aetokthonos hydrillicola and causes vacuolar myelinopathy in bald eagles.

> <STAR>
3

> <SYNONYM>
AETX

> <IUPAC_NAME>
2,3,5,5',7'-pentabromo-1'H-[1,2'-biindole]-3'-carbonitrile

> <FORMULA>
C17H6Br5N3

> <MASS>
651.776

> <MONOISOTOPIC_MASS>
646.64786

> <CHARGE>
0

> <SMILES>
BrC1=C(Br)C2=C(C=CC(Br)=C2)N1C1=C(C#N)C2=CC(Br)=CC(Br)=C2N1

> <INCHI>
InChI=1S/C17H6Br5N3/c18-7-1-2-13-10(3-7)14(21)16(22)25(13)17-11(6-23)9-4-8(19)5-12(20)15(9)24-17/h1-5,24H

> <INCHIKEY>
JXJDQKCOJBAPQM-UHFFFAOYSA-N

> <WIKIPEDIA_ACCESSION>
Aetokthonotoxin

> <PUBMED_CITATION>
33766860; 33994675; 34081364; 35142504; 37220978; 37751550; 37973794

$$$$