Mrv1902 03141921042D          

 16 16  0  0  0  0            999 V2000
   -1.6859    0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589   -2.0465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839   -2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -1.2617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569    0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569    1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718    1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718    0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572   -0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    2.0465    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002859

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C1=CN=CN1)C1=CC=CC(C)=C1C

> <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

> <INCHI_KEY>
VPNGEIHDPSLNMU-UHFFFAOYSA-N

> <FORMULA>
C13H17ClN2

> <MOLECULAR_WEIGHT>
236.74

> <EXACT_MASS>
236.1080263

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.11479279881927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.1024790886666667

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.133635484757578

> <JCHEM_PKA_STRONGEST_BASIC>
7.0728219874557645

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
63.33550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002859

> <NAME>
Medetomidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB11428

> <DRUG_NAME>
Medetomidine

> <CAS_NUMBER>
86347-15-1

> <UNII>
BH210P244U

$$$$