Mrv1572004221604492D          

 29 27  0  0  0  0            999 V2000
    4.0010   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -1.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581    2.1285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    2.1285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.3465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -0.7590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -1.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0046    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0082    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  2  0  0  0  0
 16  6  2  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 22 19  2  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24 13  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002457

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.Cl.Cl.CCN(CC)CC1=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClN3O.2ClH.2H2O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19;;;;/h5-12,25H,3-4,13H2,1-2H3,(H,22,23);2*1H;2*1H2

> <INCHI_KEY>
YVNAYSHNIILOJS-UHFFFAOYSA-N

> <FORMULA>
C20H28Cl3N3O3

> <MOLECULAR_WEIGHT>
464.81

> <EXACT_MASS>
463.1196249

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.395876164743896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol dihydrate dihydrochloride

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
3.865202838066131

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.02761303282239

> <JCHEM_PKA_STRONGEST_BASIC>
10.039736379794183

> <JCHEM_POLAR_SURFACE_AREA>
48.39

> <JCHEM_REFRACTIVITY>
103.29109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amodiaquine dihydrate dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002457

> <NAME>
Amodiaquine dihydrochloride dihydrate

> <DRUG_DRUGBANK_ID>
DB00613

> <DRUG_NAME>
Amodiaquine

> <CAS_NUMBER>
6398-98-7

> <UNII>
K6PW2S574L

$$$$