Mrv1909 07152021472D          

 20 20  0  0  0  0            999 V2000
   -1.3880    0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    0.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -0.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740    1.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    1.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    1.6715    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  9  1  1  0  0  0  0
  4  2  1  0  0  0  0
 12  2  1  0  0  0  0
  6  3  1  0  0  0  0
 10  3  1  0  0  0  0
  4  3  2  0  0  0  0
 13  4  1  0  0  0  0
  6  5  2  0  0  0  0
 15  6  1  0  0  0  0
 10  7  1  0  0  0  0
  8  7  2  0  0  0  0
 11  7  1  0  0  0  0
 14  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000821

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O.ClH/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14;/h8,19H,6-7,9H2,1-5H3,(H,17,18);1H

> <INCHI_KEY>
BEEDODBODQVSIM-UHFFFAOYSA-N

> <FORMULA>
C16H25ClN2O

> <MOLECULAR_WEIGHT>
296.836

> <EXACT_MASS>
296.165541139

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999999999936709

> <JCHEM_AVERAGE_POLARIZABILITY>
30.61854814328786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-tert-butyl-3-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-2,4-dimethylphenol hydrochloride

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.0323152052087035

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.906928467098338

> <JCHEM_PKA_STRONGEST_BASIC>
10.149300298695183

> <JCHEM_POLAR_SURFACE_AREA>
44.620000000000005

> <JCHEM_REFRACTIVITY>
79.79849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxymetazoline hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000821

> <NAME>
Oxymetazoline hydrochloride

> <DRUG_DRUGBANK_ID>
DB00935

> <DRUG_NAME>
Oxymetazoline

> <CAS_NUMBER>
2315-02-8

> <UNII>
K89MJ0S5VY

$$$$