Mrv1652306231722432D          

 35 36  0  0  0  0            999 V2000
    0.7932   -5.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -5.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -6.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -6.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038   -6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540   -6.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -5.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -5.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -5.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038   -4.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540   -4.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -4.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342   -3.8488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443   -3.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144   -2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245   -2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646   -3.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8945   -4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844   -4.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9747   -3.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5148   -3.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448   -2.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0549   -2.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3249   -1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1351   -1.3543    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2910   -2.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9452   -1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2152   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9792   -0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6028   -0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  CHG  1  30   1
M  END
> <DATABASE_ID>
DB13500

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCOC1=CC=CC=C1C(=O)NC1=CC=C(C=C1)C(=O)OCC[N+](C)(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1

> <INCHI_KEY>
NQHNLNLJPDMBFN-UHFFFAOYSA-O

> <FORMULA>
C29H43N2O4

> <MOLECULAR_WEIGHT>
483.672

> <EXACT_MASS>
483.321734293

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.63335320764916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl(methyl)(2-{4-[2-(octyloxy)benzamido]benzoyloxy}ethyl)azanium

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.5830338098615875

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.752280060440516

> <JCHEM_PKA_STRONGEST_BASIC>
-3.933437581349319

> <JCHEM_POLAR_SURFACE_AREA>
64.63

> <JCHEM_REFRACTIVITY>
155.78749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl(methyl)(2-{4-[2-(octyloxy)benzamido]benzoyloxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13500

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Otilonium

> <SALTS>
Otilonium bromide

$$$$