Marvin  12101016052D          

 16 17  0  0  1  0            999 V2000
   10.8477   -5.3229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1160   -4.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1160   -4.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477   -6.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4006   -5.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1323   -6.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4006   -6.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6455   -5.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0616   -4.5226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2310   -4.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0271   -5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2378   -5.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8563   -6.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6523   -6.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8582   -4.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2709   -6.9186    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  6  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:60799

> <NAME>
esketamine

> <DEFINITION>
The S- (more active) enantiomer of ketamine.

> <STAR>
3

> <SYNONYM>
(S)-ketamine; (S)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone; (S)-(-)-ketamine; (-)-ketamine

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

> <INN>
esketamine

> <FORMULA>
C13H16ClNO

> <MASS>
237.72500

> <MONOISOTOPIC_MASS>
237.09204

> <CHARGE>
0

> <SMILES>
CN[C@@]1(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/t13-/m0/s1

> <INCHIKEY>
YQEZLKZALYSWHR-ZDUSSCGKSA-N

> <CAS_REGISTRY_NUMBER>
33643-46-8

> <REAXYS_REGISTRY_NUMBER>
4295313

> <CHEMIDPLUS>
33643-46-8

> <DRUGBANK_ACCESSION>
DB01221

> <KEGG_DRUG_ACCESSION>
D07283

$$$$