Mrv1909 04292016542D          

 22 22  0  0  0  0            999 V2000
    1.5212   -1.0288    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0133    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -0.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423   -1.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760    1.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053    1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007    1.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875    0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    1.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -1.0733    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  8  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
 11  1  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 15  5  1  0  0  0  0
 16 13  2  0  0  0  0
 17 12  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  2   1   1  22  -1
M  END
> <DATABASE_ID>
DBSALT002525

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].C[N+](C)(C)CCOC(CC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26NO.BrH/c1-20(2,3)14-15-21-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17;/h4-13,19H,14-16H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
APVMLVNTOWQOHL-UHFFFAOYSA-M

> <FORMULA>
C19H26BrNO

> <MOLECULAR_WEIGHT>
364.327

> <EXACT_MASS>
363.119777

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000000000059783

> <JCHEM_AVERAGE_POLARIZABILITY>
33.84945984620362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(1,2-diphenylethoxy)ethyl]trimethylazanium bromide

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.2217681494717456

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.223414477935625

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
100.59560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
morpholine salicylate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002525

> <NAME>
Bibenzonium bromide

> <DRUG_DRUGBANK_ID>
DB13630

> <DRUG_NAME>
Bibenzonium

> <CAS_NUMBER>
15585-70-3

> <UNII>
4455J9277Q

$$$$