Mrv1718010271711072D          

 17 18  0  0  0  0            999 V2000
   -0.5303    2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    4.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643    3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    4.0255    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    2.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    5.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    2.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15  1  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00192

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC1(CC(O)CCC1=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H16ClNO2/c1-15-13(8-9(16)6-7-12(13)17)10-4-2-3-5-11(10)14/h2-5,9,15-16H,6-8H2,1H3

> <INCHI_KEY>
RHZRNGQIDYHQPV-UHFFFAOYSA-N

> <FORMULA>
C13H16ClNO2

> <MOLECULAR_WEIGHT>
253.725

> <EXACT_MASS>
253.086956468

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.79466599909113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chlorophenyl)-4-hydroxy-2-(methylamino)cyclohexan-1-one

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.8877901329999998

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.293570099926942

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.155938981937055

> <JCHEM_PKA_STRONGEST_BASIC>
6.752994426198449

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
67.17970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-chlorophenyl)-4-hydroxy-2-(methylamino)cyclohexan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00192

> <NAME>
4-Hydroxyketamine

$$$$