Mrv1652312081619472D          

 19 19  0  0  0  0            999 V2000
   -1.2305    1.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985    1.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    0.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985   -0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    0.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630   -1.5962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180   -2.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -2.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -1.5962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    1.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    1.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    0.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  6 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001557

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2.ClH/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15;/h8-9H,6-7,10H2,1-5H3,(H,17,18);1H

> <INCHI_KEY>
YGWFCQYETHJKNX-UHFFFAOYSA-N

> <FORMULA>
C16H25ClN2

> <MOLECULAR_WEIGHT>
280.84

> <EXACT_MASS>
280.1706265

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
29.85265738533312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole hydrochloride

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
3.7755392423333323

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.287868203701459

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
77.81760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xylometazoline hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001557

> <NAME>
Xylometazoline hydrochloride

> <DRUG_DRUGBANK_ID>
DB06694

> <DRUG_NAME>
Xylometazoline

> <CAS_NUMBER>
1218-35-5

> <UNII>
X5S84033NZ

$$$$