Mrv1902 03081916262D          

 16 17  0  0  1  0            999 V2000
    0.5020   -0.0194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3288   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005    1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -0.8465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -0.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -0.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944    0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935    1.3673    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
> <DATABASE_ID>
DB11823

> <DATABASE_NAME>
drugbank

> <SMILES>
CN[C@@]1(CCCCC1=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
YQEZLKZALYSWHR-ZDUSSCGKSA-N

> <FORMULA>
C13H16ClNO

> <MOLECULAR_WEIGHT>
237.73

> <EXACT_MASS>
237.0920418

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.972297629708343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.347302666

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.77106698197995

> <JCHEM_PKA_STRONGEST_BASIC>
7.16418132166686

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
65.55380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
esketamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11823

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Esketamine

> <SYNONYMS>
(-)-Ketamine; (−)-ketamine; (S)-(−)-ketamine; (S)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone; (S)-ketamine; Esketamine; L-ketamine; S-(-)-Ketamine; S-ketamine

> <PRODUCTS>
Spravato

> <INTERNATIONAL_BRANDS>
Keta-S; Ketanest S; Ketaved

> <SALTS>
Esketamine hydrochloride

$$$$