Mrv1572004221603372D          

 22 22  0  0  0  0            999 V2000
    3.4022    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    1.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444   -1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -0.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -0.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    1.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    0.6286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4058    0.0000    0.0000 Cl  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>
DBSALT001562

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N4O.ClH/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;1H

> <INCHI_KEY>
HRYJPHOTGFERGT-UHFFFAOYSA-N

> <FORMULA>
C16H23ClN4O

> <MOLECULAR_WEIGHT>
322.84

> <EXACT_MASS>
322.1560391

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <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 hydrochloride

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001562

> <NAME>
Thonzylamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB11235

> <DRUG_NAME>
Thonzylamine

> <CAS_NUMBER>
63-56-9

> <UNII>
6K9YKD48Y4

$$$$