Mrv1572004221604422D          

 38 38  0  0  0  0            999 V2000
  -10.3502   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939   -1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7971    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6357   -0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9212   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2068   -0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4923   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7778   -0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0633   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827   -0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537   -0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    1.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    1.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -0.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -0.5128    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7971    1.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1543    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 19  2  0  0  0  0
 25 19  1  0  0  0  0
 27 18  1  0  0  0  0
 28 26  1  0  0  0  0
 30 20  2  0  0  0  0
 30 21  1  0  0  0  0
 30 29  1  0  0  0  0
 31 22  2  0  0  0  0
 31 23  1  0  0  0  0
 33 24  1  0  0  0  0
 33 32  2  0  0  0  0
 34 25  2  0  0  0  0
 34 32  1  0  0  0  0
 35 26  1  0  0  0  0
 35 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36  2  1  0  0  0  0
 36  3  1  0  0  0  0
 36 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37  4  1  0  0  0  0
 37 31  1  0  0  0  0
M  CHG  2  36   1  38  -1
M  END
> <DATABASE_ID>
DBSALT002554

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(OC)C=C1)C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C32H55N4O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30;/h19-25H,5-18,26-29H2,1-4H3;1H/q+1;/p-1

> <INCHI_KEY>
WBWDWFZTSDZAIG-UHFFFAOYSA-M

> <FORMULA>
C32H55BrN4O

> <MOLECULAR_WEIGHT>
591.723

> <EXACT_MASS>
590.355925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.03360946928231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecyl(2-{[(4-methoxyphenyl)methyl](pyrimidin-2-yl)amino}ethyl)dimethylazanium bromide

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.918398088861588

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
3.1151103534727316

> <JCHEM_POLAR_SURFACE_AREA>
38.25

> <JCHEM_REFRACTIVITY>
171.19099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexadecyl(2-{[(4-methoxyphenyl)methyl](pyrimidin-2-yl)amino}ethyl)dimethylazanium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002554

> <NAME>
Thonzonium bromide

> <DRUG_DRUGBANK_ID>
DB09552

> <DRUG_NAME>
Thonzonium

> <CAS_NUMBER>
553-08-2

> <UNII>
JI2B19CR0R

$$$$