Mrv1718009241817442D          

 30 30  0  0  0  0            999 V2000
   -1.4533    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    3.2661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    2.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    2.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    0.7905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965    2.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965    2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824   -2.1081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    2.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1681    3.1835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8696   -0.0416    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -0.0416    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055    1.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -1.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793   -2.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999   -1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493   -3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696   -2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
  9 14  2  0  0  0  0
 12 14  1  0  0  0  0
 11 16  2  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
  7 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 23  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 26  1  0  0  0  0
 21 27  1  0  0  0  0
 20 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002200

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H30ClN3O.2ClH/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

> <INCHI_KEY>
UDKVBVICMUEIKS-UHFFFAOYSA-N

> <FORMULA>
C23H32Cl3N3O

> <MOLECULAR_WEIGHT>
472.879

> <EXACT_MASS>
471.161095782

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.30558883534005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002200

> <NAME>
Quinacrine dihydrochloride

> <DRUG_DRUGBANK_ID>
DB01103

> <DRUG_NAME>
Quinacrine

> <CAS_NUMBER>
69-05-6

> <UNII>
81A613ZZ6X

$$$$