Mrv1718009241817452D          

 32 30  0  0  0  0            999 V2000
   -1.3152    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -0.9996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    0.4871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793    1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384   -1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367   -1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376    0.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651    1.2622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    3.0965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    2.2705    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -2.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143    0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    2.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258    3.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751    0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983    1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435   -0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146   -3.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651    0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  2  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12 14  2  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 15 25  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 20  7  1  0  0  0  0
 21 13  1  0  0  0  0
 22 28  1  0  0  0  0
 25 22  1  0  0  0  0
 26 15  1  0  0  0  0
 27 15  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 20  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
  6  4  2  0  0  0  0
  8 12  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002386

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.Cl.Cl.CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=CC(Cl)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H30ClN3O.2ClH.2H2O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23;;;;/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);2*1H;2*1H2

> <INCHI_KEY>
RZFNKJVCPDLQQA-UHFFFAOYSA-N

> <FORMULA>
C23H36Cl3N3O3

> <MOLECULAR_WEIGHT>
508.91

> <EXACT_MASS>
507.1822251

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.30899221103528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chloro-N-[5-(diethylamino)pentan-2-yl]-2-methoxyacridin-9-amine dihydrate dihydrochloride

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
5.151536958

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.328892233193985

> <JCHEM_POLAR_SURFACE_AREA>
37.39

> <JCHEM_REFRACTIVITY>
118.96440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinacrine dihydrate dihydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002386

> <NAME>
Quinacrine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01103

> <DRUG_NAME>
Quinacrine

> <CAS_NUMBER>
6151-30-0

> <UNII>
G6242H2NAA

$$$$