Ketcher 09262317232D 1   1.00000     0.00000     0

 12 13  0     0  0            999 V2000
    8.7451   -4.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6151   -4.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8876   -4.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451   -5.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6151   -3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4811   -4.9409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0176   -4.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8876   -6.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4811   -2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3469   -4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0176   -5.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3469   -3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  4  8  2  0     0  0
  5  9  1  0     0  0
  6 10  1  0     0  0
  7 11  1  0     0  0
  9 12  1  0     0  0
  8 11  1  0     0  0
 10 12  1  0     0  0
M  CHG  1   6   1
M  END
> <ID>
CHEBI:197286

> <NAME>
tetrahydroanabasine(1+)

> <DEFINITION>
Major species at pH 7.3

> <STAR>
2

> <SYNONYM>
tetrahydroanabasine

> <FORMULA>
C10H19N2

> <MASS>
167.275

> <MONOISOTOPIC_MASS>
167.15428

> <CHARGE>
1

> <SMILES>
C1(C2CCCC[NH2+]2)CCCN=C1

> <INCHI>
InChI=1S/C10H18N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h8-10,12H,1-7H2/p+1

> <INCHIKEY>
NPBVVFSCSMZKTB-UHFFFAOYSA-O

> <PUBMED_CITATION>
37540741

$$$$