Marvin  06201311562D          

 14 15  0  0  1  0            999 V2000
    6.4363  -15.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4367  -15.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693  -14.5802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0243  -13.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8491  -13.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1040  -14.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886  -14.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548  -14.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548  -15.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403  -16.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259  -15.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260  -14.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403  -14.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859  -13.9969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8  3  1  0  0  0  0
  3 14  1  1  0  0  0
M  END
> <ID>
CHEBI:68641

> <NAME>
(-)-cotinine

> <DEFINITION>
An N-alkylpyrrolidine that consists of N-methylpyrrolidinone bearing a pyridin-3-yl substituent at position C-5 (the 5S-enantiomer). It is an alkaloid commonly found in Nicotiana tabacum.

> <STAR>
3

> <SYNONYM>
cotinine; (S)-Cotinine; (S)-1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone; (S)-(-)-Cotinine

> <IUPAC_NAME>
(5S)-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one

> <INN>
cotininum; cotinine; cotinina

> <FORMULA>
C10H12N2O

> <MASS>
176.21510

> <MONOISOTOPIC_MASS>
176.09496

> <CHARGE>
0

> <SMILES>
[H][C@]1(CCC(=O)N1C)c1cccnc1

> <INCHI>
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1

> <INCHIKEY>
UIKROCXWUNQSPJ-VIFPVBQESA-N

> <CAS_REGISTRY_NUMBER>
486-56-6

> <REAXYS_REGISTRY_NUMBER>
83099

> <CHEMIDPLUS>
486-56-6

> <KNAPSACK_ACCESSION>
C00034470

> <LINCS_ACCESSION>
LSM-5986

> <METACYC_ACCESSION>
CPD-2742

> <WIKIPEDIA_ACCESSION>
Cotinine

> <PUBMED_CITATION>
14700346; 21655912; 21953524; 22027507; 22137886; 22169225; 22180597; 22200307; 22244928; 22253001; 22434216; 22460317; 22487419; 22489581; 22574797; 22608097; 22678157; 22687995; 22770225; 22809871; 22871902; 22878732; 22899265; 22919158; 23000417; 23011941; 23087643

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