Mrv0541 04191212132D          

 15 16  0  0  1  0            999 V2000
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  1  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  2  0  0  0  0
  4  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  6  1  1  0  0  0
  3  5  1  0  0  0  0
  5  7  2  0  0  0  0
 12 14  1  0  0  0  0
  7  9  1  0  0  0  0
 14  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00633

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2/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)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=CUHVIMMYOGQXCV-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.316122776005628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
200.131348522

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16N2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.390314838666667

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MASS>
200.2795

> <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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00633

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dexmedetomidine

> <SYNONYMS>
(+)-medetomidine; (S)-medetomidine; Dexmedetomidin; Dexmedetomidina; Dexmédétomidine; Dexmedetomidinum

> <BRANDS>
Dexdor; Dexem; Precedex

> <SALTS>
Dexmedetomidine Hydrochloride

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