Mrv1909 06132017092D          

 15 16  0  0  0  0            999 V2000
   -0.3516    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    1.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    1.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -1.4421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831   -0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831   -1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00189

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1(CCCCC1=O)C1=C(Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8,14H2

> <INCHI_KEY>
BEQZHFIKTBVCAU-UHFFFAOYSA-N

> <FORMULA>
C12H14ClNO

> <MOLECULAR_WEIGHT>
223.699

> <EXACT_MASS>
223.076391782

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6508696333727952

> <JCHEM_AVERAGE_POLARIZABILITY>
22.75035588825175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-2-(2-chlorophenyl)cyclohexan-1-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.9147222723333335

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.71193397664724

> <JCHEM_PKA_STRONGEST_BASIC>
7.270506385322031

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
60.7792

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00189

> <NAME>
Norketamine

> <CAS_NUMBER>
35211-10-0

> <UNII>
XQY6JVF94X

$$$$