Mrv1909 01202020152D          

 36 36  0  0  0  0            999 V2000
   -2.6291   -1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -2.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -2.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686   -2.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336    0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    0.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    0.8638    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9572    0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785    1.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5365   -0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377   -1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063   -0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231   -0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -0.8051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951    0.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -2.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    2.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377    1.0062    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  9 19  2  0  0  0  0
 19 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  2  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 11 12  1  0  0  0  0
 23 24  2  0  0  0  0
  5  6  1  0  0  0  0
 24 25  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  2  3  1  0  0  0  0
 25 27  1  0  0  0  0
 13 14  1  0  0  0  0
 27 28  1  0  0  0  0
  6  7  1  0  0  0  0
 27 29  2  0  0  0  0
 28 16  1  0  0  0  0
 24 30  1  0  0  0  0
 30  1  1  0  0  0  0
 15 16  2  0  0  0  0
 14 31  1  0  0  0  0
  7  8  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 14 33  1  0  0  0  0
  3  4  1  0  0  0  0
 31 34  1  0  0  0  0
 17 18  2  0  0  0  0
 33 35  1  0  0  0  0
 18  9  1  0  0  0  0
M  CHG  2  14   1  36  -1
M  END
> <DATABASE_ID>
DBSALT002518

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N2O4.BrH/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;1H

> <INCHI_KEY>
VWZPIJGXYWHBOW-UHFFFAOYSA-N

> <FORMULA>
C29H43BrN2O4

> <MOLECULAR_WEIGHT>
563.577

> <EXACT_MASS>
562.240621

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999868040327

> <JCHEM_AVERAGE_POLARIZABILITY>
58.51119469756608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.5830338098615875

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.879208941159982

> <JCHEM_PKA_STRONGEST_BASIC>
-3.933437581349319

> <JCHEM_POLAR_SURFACE_AREA>
64.63

> <JCHEM_REFRACTIVITY>
155.7875

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoxonium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002518

> <NAME>
Otilonium bromide

> <DRUG_DRUGBANK_ID>
DB13500

> <DRUG_NAME>
Otilonium

> <CAS_NUMBER>
26095-59-0

> <UNII>
21HN3N72PV

$$$$