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>
CUHVIMMYOGQXCV-NSHDSACASA-N

> <FORMULA>
C13H16N2

> <MOLECULAR_WEIGHT>
200.2795

> <EXACT_MASS>
200.131348522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2593827660215148

> <JCHEM_AVERAGE_POLARIZABILITY>
23.31612272458075

> <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

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.390314838666667

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.088405723755136

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00633

> <SECONDARY_ACCESSION_NUMBERS>
APRD00578

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Dexmedetomidine

> <SYNONYMS>
(+)-4-((S)-alpha,2,3-Trimethylbenzyl)imidazole; (+)-4-((S)-α,2,3-trimethylbenzyl)imidazole; Dexmedetomidin; Dexmedetomidina; Dexmédétomidine; Dexmedetomidine; Dexmedetomidinum

> <PRODUCTS>
Dexdor; Dexmedetomidine; Dexmedetomidine Accord; Dexmedetomidine HCl; Dexmedetomidine Hydrochloride; Dexmedetomidine Hydrochloride In 0.9% Sodium Chloride; Dexmedetomidine Hydrochloride Injection; Dexmedetomidine Hydrochloride for Injection; Dexmedetomidine Hydrochloride for Injection, USP; Dexmedetomidine Hydrochloride in 0.9% Sodium Chloride; Dexmedetomidine Hydrochloride in Dextrose; Dexmedetomidine Hydrochloride in Sodium Chloride; Dexmedetomidine Hydrocholoride Injection; Dexmedetomidine Hydrocholoride for Injection USP; Dexmedetomidine hydrochloride; Igalmi; Precedex; Precedex Dexmedetomidine HCI Chloride

> <INTERNATIONAL_BRANDS>
Dexdor; Dexem

> <SALTS>
Dexmedetomidine hydrochloride

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