Marvin  12101010122D          

 16 17  0  0  0  0            999 V2000
    4.3952   -6.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -6.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -5.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952   -7.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798   -8.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -7.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931   -7.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -6.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786   -6.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747   -6.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854   -7.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039   -7.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1999   -8.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4058   -5.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184   -8.4403    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
 11 10  1  0  0  0  0
  8 10  2  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <ID>
CHEBI:6121

> <NAME>
ketamine

> <DEFINITION>
A member of the class of cyclohexanones in which one of the hydrogens at position 2 is substituted by a 2-chlorophenyl group, while the other is substituted by a methylamino group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:138833

> <SYNONYM>
special K; NMDA; Ketamine; KETAMINE; DL-ketamine; dl-ketamine; 2-(o-chlorophenyl)-2-(methylamino)-cyclohexanone; 2-(methylamino)-2-(2-chlorophenyl)cyclohexanone; 2-(2-Chloro-phenyl)-2-methylamino-cyclohexanone; (+-)-ketamine

> <IUPAC_NAME>
2-(2-chlorophenyl)-2-(methylamino)cyclohexanone

> <INN>
ketaminum; ketamine; ketamine; ketamina

> <FORMULA>
C13H16ClNO

> <MASS>
237.72500

> <MONOISOTOPIC_MASS>
237.09204

> <CHARGE>
0

> <SMILES>
CNC1(CCCCC1=O)c1ccccc1Cl

> <INCHI>
InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3

> <INCHIKEY>
YQEZLKZALYSWHR-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
6740-88-1

> <REAXYS_REGISTRY_NUMBER>
2216965

> <CHEMIDPLUS>
6740-88-1

> <DRUGBANK_ACCESSION>
DB01221

> <KEGG_COMPOUND_ACCESSION>
C07525

> <KEGG_DRUG_ACCESSION>
D08098

> <NIST_CHEMISTRY_WEBBOOK>
100477-72-3

> <WIKIPEDIA_ACCESSION>
Ketamine

> <PUBMED_CITATION>
3783598

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