Mrv1652309181719232D          

 21 22  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 12 11  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21  3  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11235

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(CN(CCN(C)C)C2=NC=CC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3

> <INCHI_KEY>
GULNIHOSWFYMRN-UHFFFAOYSA-N

> <FORMULA>
C16H22N4O

> <MOLECULAR_WEIGHT>
286.379

> <EXACT_MASS>
286.179361344

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.416040275498986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.4220117106666663

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.618568624579826

> <JCHEM_POLAR_SURFACE_AREA>
41.49000000000001

> <JCHEM_REFRACTIVITY>
86.1918

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thonzylamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11235

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Thonzylamine

> <SYNONYMS>
neohetramine; Thonzylamine

> <PRODUCTS>
Nasopen PE; Poly Hist PD; Poly-Hist DM; TexaClear Kids Sinus Relief; Vanacof Ape

> <SALTS>
Thonzylamine hydrochloride

$$$$