Mrv1652307031705142D          

 37 38  0  0  0  0            999 V2000
    4.5828    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5732   -0.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078    0.5161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    0.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   -1.0634    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2789   -1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530   -1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472   -0.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232   -0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491    0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7194   -1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992    0.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7338    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4108   -0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    1.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550    0.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3366    1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -0.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   -1.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -1.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8944    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2030   -0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4972   -1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510   -0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856   -1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770   -0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -0.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932   -1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135   -0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8944   -1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  8  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10 14  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 15 17  1  0  0  0  0
 16 10  1  0  0  0  0
 17  4  2  0  0  0  0
 18  3  1  0  0  0  0
 19  5  1  0  0  0  0
 20  5  1  0  0  0  0
 21  5  1  0  0  0  0
 22 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  1  0  0  0  0
 26 36  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 23  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 24  1  0  0  0  0
 15 18  2  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB09552

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H55N4O/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/q+1

> <INCHI_KEY>
IOYZYMQFUSNATM-UHFFFAOYSA-N

> <FORMULA>
C32H55N4O

> <MOLECULAR_WEIGHT>
511.818

> <EXACT_MASS>
511.437038827

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
66.43725765899552

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.918398088861588

> <ALOGPS_LOGS>
-7.48

> <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>
171.191

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09552

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Thonzonium

> <SYNONYMS>
Tonzonium

> <PRODUCTS>
Coly-Mycin S; Cortisporin TC; Cortisporin-TC

> <SALTS>
Thonzonium bromide

$$$$