Mrv1572004191602282D          

 36 37  0  0  0  0            999 V2000
    3.2151    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0766    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 23  1  1  0  0  0  0
 23 21  2  0  0  0  0
 24  2  1  0  0  0  0
 24 22  2  0  0  0  0
 25 15  2  0  0  0  0
 26 16  2  0  0  0  0
 27 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 22  1  0  0  0  0
 28 26  1  0  0  0  0
 29 17  2  0  0  0  0
 29 25  1  0  0  0  0
 30 18  2  0  0  0  0
 30 26  1  0  0  0  0
 31 27  2  0  0  0  0
 32 28  2  0  0  0  0
 33 19  1  0  0  0  0
 33 23  1  0  0  0  0
 33 29  1  0  0  0  0
 34 20  1  0  0  0  0
 34 24  1  0  0  0  0
 34 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001926

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CC1=CC(=N)C2=CC=CC=C2N1CCCCCCCCCCN1C(C)=CC(=N)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H38N4.2ClH/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;;/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2*1H

> <INCHI_KEY>
LTNZEXKYNRNOGT-UHFFFAOYSA-N

> <FORMULA>
C30H40Cl2N4

> <MOLECULAR_WEIGHT>
527.58

> <EXACT_MASS>
526.2630027

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.9456260669448

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[10-(4-imino-2-methyl-1,4-dihydroquinolin-1-yl)decyl]-2-methyl-1,4-dihydroquinolin-4-imine dihydrochloride

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
7.074402604

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.939734819432962

> <JCHEM_POLAR_SURFACE_AREA>
54.18000000000001

> <JCHEM_REFRACTIVITY>
170.23619999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-4-imine dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001926

> <NAME>
Dequalinium chloride

> <DRUG_DRUGBANK_ID>
DB04209

> <DRUG_NAME>
Dequalinium

> <CAS_NUMBER>
522-51-0

> <UNII>
XYS8INN1I6

$$$$