Mrv1572001271617182D          

 15 15  0  0  0  0            999 V2000
   -2.3448    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -0.5361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001711

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1=CC=CC(CC2=CNC=N2)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2.ClH/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12;/h3-5,7-8H,6H2,1-2H3,(H,13,14);1H

> <INCHI_KEY>
OIWRDXKNDCJZSM-UHFFFAOYSA-N

> <FORMULA>
C12H15ClN2

> <MOLECULAR_WEIGHT>
222.72

> <EXACT_MASS>
222.0923762

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.282103064126606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.847328560333333

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.201839380313846

> <JCHEM_PKA_STRONGEST_BASIC>
6.616560666471232

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
58.40859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,3-dimethylbenzyl)imidazol hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001711

> <NAME>
Detomidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB11556

> <DRUG_NAME>
Detomidine

> <CAS_NUMBER>
90038-01-0

> <UNII>
95K4LKB6QE

$$$$