Mrv1652306231722442D          

 30 30  0  0  0  0            999 V2000
   -3.2191    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.2375    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
  3  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  2  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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13584

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCOC1=CC=CC(OCCN(CC)CC)=C1OCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C24H45N3O3/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6/h13-15H,7-12,16-21H2,1-6H3

> <INCHI_KEY>
ICLWTJIMXVISSR-UHFFFAOYSA-N

> <FORMULA>
C24H45N3O3

> <MOLECULAR_WEIGHT>
423.642

> <EXACT_MASS>
423.346092321

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.530397764713996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{2,3-bis[2-(diethylamino)ethoxy]phenoxy}ethyl)diethylamine

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
3.697013314

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
9.706732996167881

> <JCHEM_POLAR_SURFACE_AREA>
37.410000000000004

> <JCHEM_REFRACTIVITY>
127.9965

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gallamine triethiodide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13584

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gallamine

$$$$