Mrv1909 06132017102D          

 18 19  0  0  0  0            999 V2000
    1.2453   -0.6758    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -1.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -0.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    0.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050   -0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050   -1.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268    0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021    0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156    1.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    1.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  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  9  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>
DBMET00190

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C)C1(CCCC(O)C1=O)C1=CC=CC=C1Cl

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

> <INCHI_KEY>
WAXHSFGMMWDOAE-UHFFFAOYSA-N

> <FORMULA>
C13H16ClNO2

> <MOLECULAR_WEIGHT>
253.725

> <EXACT_MASS>
253.086956468

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.35501828132939345

> <JCHEM_AVERAGE_POLARIZABILITY>
25.79138661032819

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
2.476236745333334

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.342995497637029

> <JCHEM_PKA_STRONGEST_BASIC>
6.740704021177978

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
67.046

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 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>
DBMET00190

> <NAME>
6-Hydroxyketamine

> <CAS_NUMBER>
81395-75-7

$$$$