Mrv1909 12042014512D          

 17 18  0  0  0  0            999 V2000
   -1.3674   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    1.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693    1.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297    0.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -1.3444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  1  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5  6  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  2  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003102

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C1CN=C(NC2=CC=CC3=C2CCCC3)N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N3.ClH/c1-2-6-11-10(4-1)5-3-7-12(11)16-13-14-8-9-15-13;/h3,5,7H,1-2,4,6,8-9H2,(H2,14,15,16);1H

> <INCHI_KEY>
RZOXEODOFNEZRS-UHFFFAOYSA-N

> <FORMULA>
C13H18ClN3

> <MOLECULAR_WEIGHT>
251.76

> <EXACT_MASS>
251.1189253

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.001838981962628

> <JCHEM_AVERAGE_POLARIZABILITY>
25.039734254147312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine hydrochloride

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.729253557

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.891016987245058

> <JCHEM_POLAR_SURFACE_AREA>
36.42

> <JCHEM_REFRACTIVITY>
66.96140000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tramazoline hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003102

> <NAME>
Tramazoline hydrochloride

> <DRUG_DRUGBANK_ID>
DB13064

> <DRUG_NAME>
Tramazoline

> <CAS_NUMBER>
3715-90-0

> <UNII>
4DG710Q678

$$$$