Mrv1652312081619462D          

 16 16  0  0  1  0            999 V2000
   -2.0482    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    0.2064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5242    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222   -1.8881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972   -1.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -1.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001013

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/t11-;/m0./s1

> <INCHI_KEY>
VPNGEIHDPSLNMU-MERQFXBCSA-N

> <FORMULA>
C13H17ClN2

> <MOLECULAR_WEIGHT>
236.74

> <EXACT_MASS>
236.1080263

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.317047056341984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.390314838666667

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.088405723755134

> <JCHEM_PKA_STRONGEST_BASIC>
6.544347475468593

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
62.9831

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexmedetomidine hcl hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001013

> <NAME>
Dexmedetomidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00633

> <DRUG_NAME>
Dexmedetomidine

> <CAS_NUMBER>
145108-58-3

> <UNII>
1018WH7F9I

$$$$