Mrv0541 05041410342D          

 16 17  0  0  1  0            999 V2000
    1.8731    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    0.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    1.3635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0539    2.1885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    1.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    2.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  6  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15  1  1  0  0  0  0
 13 15  1  1  0  0  0
 16 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019969

> <DATABASE_NAME>
chemdb

> <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-/m1/s1

> <INCHI_KEY>
YQEZLKZALYSWHR-CYBMUJFWSA-N

> <FORMULA>
C13H16ClNO

> <MOLECULAR_WEIGHT>
237.725

> <EXACT_MASS>
237.092041846

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.976681643447023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-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>
18.78330470645551

> <JCHEM_PKA_STRONGEST_BASIC>
7.454261321661871

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
65.5538

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-ketamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
(+)-Ketamine

> <CAS>
33643-49-1

$$$$