Mrv0541 02241212362D          

 18 19  0  0  0  0            999 V2000
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.5678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.5678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110    4.2422    0.0000 C   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  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  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
 13 14  1  0  0  0  0
 10 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>
DB06694

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2/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)

> <INCHI_KEY>
HUCJFAOMUPXHDK-UHFFFAOYSA-N

> <FORMULA>
C16H24N2

> <MOLECULAR_WEIGHT>
244.3752

> <EXACT_MASS>
244.193948778

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9994848804589784

> <JCHEM_AVERAGE_POLARIZABILITY>
29.871877799248047

> <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

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
3.7755392423333323

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06694

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Xylometazoline

> <SYNONYMS>
Xylometazoline; Xylometazolinum; Xylomethazoline

> <PRODUCTS>
4 Way Moisturizing Relief; Aqua Maris Fast Acting Decongestant; Aqua Maris Kids Fast Acting Decongestant; Balminil Decongest; Balminil Nasal Decongestant; Certified Decongestant Nasal Spray .1%; Cold & Allergy Relief; Cold & Allergy Relief With Moisturizers; Cold and Allergy Decongestant Nasal Spray; Decongest Nasal; Decongestant Nasal Spray; Decongestant Nasal Spray - 0.10%; Decongestant Nasal Spray 0.1%; Decongestant Nasal Spray 0.1% USP; Decongestant Nasal Spray 0.1% W/V; Decongestant Nasal Spray With Moisturizers; Decongestant Nose Drops 0.1%; Metarivin Soln. 0.1%; Nasal Decongestant Spray With Moisturizers; Ophtrivin A Ophthalmic Dps; Otrivin Allergy and Cold Decongestant Nasal Spray; Otrivin Cold and Allergy Decongestant Nose Drops; Otrivin Decongestant Nose Drops 0.05%; Otrivin Medicated Cold & Allergy Relief; Otrivin Medicated Cold & Allergy Relief With Moisturizers; Otrivin Medicated Complete Nasal Care; Otrivin Menthol - Asp-liq 0.1%; Otrivin Pediatric Decongestant Nose Drops; Otrivin Pediatric Nasal Spray 0.05%; Otrivin Sinus Relief; Otrivin With M-D Pump; Sinosil Nasal Decongestant; Vaporisateur Nasal Decongestionnant

> <INTERNATIONAL_BRANDS>
Balminil; Otriven; Otrivin; Otrivine; Otrix; Xylomet; Xylostar

> <SALTS>
Xylometazoline hydrochloride

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