Mrv1909 02212017322D          

 17 17  0  0  0  0            999 V2000
    4.0291    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -0.5894    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -0.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    0.6892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   -0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   -1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045    1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000396

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CNC1(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

> <INCHI_KEY>
VCMGMSHEPQENPE-UHFFFAOYSA-N

> <FORMULA>
C13H17Cl2NO

> <MOLECULAR_WEIGHT>
274.186

> <EXACT_MASS>
273.068719585

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5934006411088409

> <JCHEM_AVERAGE_POLARIZABILITY>
24.970830116538977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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_NEUTRAL_CHARGE>
1

> <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>
1-bromopropane-2-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000396

> <NAME>
Ketamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01221

> <DRUG_NAME>
Ketamine

> <CAS_NUMBER>
1867-66-9

> <UNII>
O18YUO0I83

$$$$