Mrv1902 03081916272D          

 17 17  0  0  1  0            999 V2000
    3.6026    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    0.0113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0973   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -0.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -0.8159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    1.3981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  6  0  0  0
 12 11  1  0  0  0  0
  9 11  2  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002086

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16ClNO.ClH/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;1H/t13-;/m0./s1

> <INCHI_KEY>
VCMGMSHEPQENPE-ZOWNYOTGSA-N

> <FORMULA>
C13H17Cl2NO

> <MOLECULAR_WEIGHT>
274.19

> <EXACT_MASS>
273.0687196

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.96646319654869

> <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 hydrochloride

> <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>
DBSALT002086

> <NAME>
Esketamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB11823

> <DRUG_NAME>
Esketamine

> <CAS_NUMBER>
33643-47-9

> <UNII>
L8P1H35P2Z

$$$$