Marvin  11070809022D          

 14 14  0  0  0  0            999 V2000
   -0.9965   -0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952    0.4511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    0.6647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.6647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356   -0.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  8  6  1  0  0  0  0
  3  8  1  0  0  0  0
  5  7  1  0  0  0  0
  7  1  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <ID>
CHEBI:5557

> <NAME>
guanethidine

> <DEFINITION>
A member of the class of  guanidines in which one of the hydrogens of the amino group has been replaced by a 2-azocan-1-ylethyl group.

> <STAR>
3

> <SYNONYM>
N-(2-Perhydroazocin-1-ylethyl)guanidine; Heptamethylenimine, 1-(2-guanidinoethyl)-; Guanidine, (2-(hexahydro-1(2H)-azocinyl)ethyl)-; Guanethidine; Azocine, 1-(2-guanidinoethyl)octahydro-; 2-(1-N,N-Heptamethyleneimino)ethylguanidine; 2-(1'-Azacyclooctyl)ethylguanidine; (2-(Octahydro-1-azocinyl)ethyl)guanidine

> <IUPAC_NAME>
1-(2-azocan-1-ylethyl)guanidine

> <INN>
guanetidina; guanethidinum; guanethidine; guanethidine

> <FORMULA>
C10H22N4

> <MASS>
198.30850

> <MONOISOTOPIC_MASS>
198.18445

> <CHARGE>
0

> <SMILES>
NC(=N)NCCN1CCCCCCC1

> <INCHI>
InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)

> <INCHIKEY>
ACGDKVXYNVEAGU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
55-65-2

> <REAXYS_REGISTRY_NUMBER>
1343950

> <CHEMIDPLUS>
55-65-2

> <DRUGBANK_ACCESSION>
DB01170

> <KEGG_COMPOUND_ACCESSION>
C07036

> <KEGG_DRUG_ACCESSION>
D08030

> <LINCS_ACCESSION>
LSM-6719

> <WIKIPEDIA_ACCESSION>
Guanethidine

> <PUBMED_CITATION>
13690338; 13824829; 13873008

$$$$