Mrv1652306231722482D          

 23 23  0  0  0  0            999 V2000
   -2.0373    3.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    1.8137    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1478    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -0.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061   -1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -2.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061   -3.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -2.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206    0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    0.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    0.0000    0.0000 I   0  5  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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  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  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  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
 17 22  1  0  0  0  0
M  CHG  2   3   1  23  -1
M  END
> <DATABASE_ID>
DB13769

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28NO.HI/c1-4-21(3,5-2)16-17-22-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,20H,4-5,16-17H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
HKOZYKMXXBHEHT-UHFFFAOYSA-M

> <FORMULA>
C20H28INO

> <MOLECULAR_WEIGHT>
425.354

> <EXACT_MASS>
425.12156

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.90390208053714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(diphenylmethoxy)ethyl]diethylmethylazanium iodide

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.20318655486158757

> <ALOGPS_LOGS>
-7.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.253052625806277

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
105.33780000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(diphenylmethoxy)ethyl]diethylmethylazanium iodide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13769

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Emetonium iodide

> <SYNONYMS>
(2-benzhydryloxyethyl)diethyl-methylammonium iodide; Ethylbenzhydramine methyl iodide

> <INTERNATIONAL_BRANDS>
Esyntin; Metropin

$$$$