ISISHOST03240423292D 1   1.00000     0.00000 12771

 15 17  0     1  0            999 V2000
    9.7266   -4.2742    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0266   -4.6450    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7266   -5.2867    0.0000 C   0  0  1  0  0  0           0  0  0
    9.4266   -5.0284    0.0000 C   0  0  2  0  0  0           0  0  0
   10.0307   -5.3450    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3724   -4.6575    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4682   -3.5867    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5950   -6.5432    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3131   -6.9493    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0247   -6.5289    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0161   -5.7061    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2980   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5885   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8840   -6.9617    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.9375   -6.0792    0.0000 H   0  0  0  0  0  0           0  0  0
  4  7  1  1     0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13  8  2  0     0  0
  6  1  1  0     0  0
  8 14  1  0     0  0
 11  3  1  0     0  0
  1  7  1  0     0  0
  3 15  1  6     0  0
M  END
> <ID>
CHEBI:4803

> <NAME>
epibatidine

> <STAR>
2

> <SECONDARY_ID>
CHEBI:47399

> <SYNONYM>
epibatidine; CMI-488; CMI 488; (1R,2R,4S)-2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane

> <FORMULA>
C11H13ClN2

> <MASS>
208.690

> <MONOISOTOPIC_MASS>
208.07673

> <CHARGE>
0

> <SMILES>
C12C[C@@]([C@@H](N1)CC2)(C=3C=NC(=CC3)Cl)[H]

> <INCHI>
InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8?,9-,10+/m1/s1

> <INCHIKEY>
NLPRAJRHRHZCQQ-XVBQNVSMSA-N

> <CAS_REGISTRY_NUMBER>
140111-52-0

> <CHEMIDPLUS>
140111-52-0

> <DRUGBANK_ACCESSION>
DB07720

> <KEGG_COMPOUND_ACCESSION>
C11690

> <KNAPSACK_ACCESSION>
C00028244

> <PDBECHEM_ACCESSION>
EPJ

> <WIKIPEDIA_ACCESSION>
Epibatidine

> <PUBMED_CITATION>
16193063; 20337496; 21909087; 8112391

$$$$