Marvin  07210814402D          

  8  9  0  0  0  0            999 V2000
   -1.1170   -0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    0.1057    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6078   -0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -0.6360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  2  1  0  0  0  0
  8  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <ID>
CHEBI:38420

> <NAME>
quinuclidine

> <STAR>
3

> <SYNONYM>
Chinuclidin; 4-azabicyclo[2.2.2]octane; 1,4-ethylenepiperidine; 1,4-ethanopiperidine

> <IUPAC_NAME>
quinuclidine; 1-azabicyclo[2.2.2]octane

> <FORMULA>
C7H13N

> <MASS>
111.18486

> <MONOISOTOPIC_MASS>
111.10480

> <CHARGE>
0

> <SMILES>
C1CN2CCC1CC2

> <INCHI>
InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2

> <INCHIKEY>
SBYHFKPVCBCYGV-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
5238377

> <CAS_REGISTRY_NUMBER>
100-76-5

> <GMELIN_REGISTRY_NUMBER>
26726

> <CHEMIDPLUS>
100-76-5

> <NIST_CHEMISTRY_WEBBOOK>
100-76-5

$$$$