Mrv0541 01281513012D          

 16 19  0  0  0  0            999 V2000
    3.6647   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955   -0.2568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2007   -0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -1.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955   -2.0973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3757   -2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979   -2.0136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979   -0.3823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -1.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  1  0  0  0
  7 16  1  1  0  0  0
M  END
> <ID>
CHEBI:84500

> <NAME>
varenicline

> <DEFINITION>
An organic heterotetracyclic compound that acts as a partial agonist for nicotinic cholinergic receptors and is used (in the form of its tartate salt) as an aid to giving up smoking.

> <STAR>
3

> <SYNONYM>
7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino(2,3-h)(3)benzazepine

> <IUPAC_NAME>
7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline

> <INN>
vareniclinum; varenicline; varenicline; vareniclina

> <FORMULA>
C13H13N3

> <MASS>
211.26240

> <MONOISOTOPIC_MASS>
211.11095

> <CHARGE>
0

> <SMILES>
C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21

> <INCHI>
InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+

> <INCHIKEY>
JQSHBVHOMNKWFT-DTORHVGOSA-N

> <CAS_REGISTRY_NUMBER>
249296-44-4

> <REAXYS_REGISTRY_NUMBER>
10668886

> <CHEMIDPLUS>
249296-44-4

> <DRUGBANK_ACCESSION>
DB01273

> <KEGG_DRUG_ACCESSION>
D08669

> <LINCS_ACCESSION>
LSM-5358

> <PDBECHEM_ACCESSION>
QMR

> <WIKIPEDIA_ACCESSION>
Varenicline

> <PUBMED_CITATION>
24406270; 24652107; 24763764; 24856597; 24906297; 24949564; 25062287; 25145377; 25331778; 25352081; 25410148; 25449275; 25462656; 25475645; 25485645; 25497715; 25572451; 25588294; 25616031

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