Mrv1718010271711072D          

 17 18  0  0  0  0            999 V2000
    0.8125    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -2.3755    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   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -1.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    0.0995    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -0.0935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -1.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    0.6817    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  8  1  0  0  0  0
 13  7  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>
DBMET00191

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC1(CCC(O)CC1=O)C1=CC=CC=C1Cl

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

> <INCHI_KEY>
GJRAGJDIUMHOLU-UHFFFAOYSA-N

> <FORMULA>
C13H16ClNO2

> <MOLECULAR_WEIGHT>
253.725

> <EXACT_MASS>
253.086956468

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.815116752452074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chlorophenyl)-5-hydroxy-2-(methylamino)cyclohexan-1-one

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
2.116491599

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.285542289474954

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.076131171685113

> <JCHEM_PKA_STRONGEST_BASIC>
6.855884694632498

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
67.0693

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-chlorophenyl)-5-hydroxy-2-(methylamino)cyclohexan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00191

> <NAME>
5-Hydroxyketamine

$$$$