1103
  Mrv0541 02231215152D          

 28 30  0  0  1  0            999 V2000
    2.3097   -3.3052    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1336   -1.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    2.0765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -3.2853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -2.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -2.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -3.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -3.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496   -2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5 16  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 26  2  0  0  0  0
 22 25  2  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01103

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H30ClN3O/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)

> <INCHI_KEY>
GPKJTRJOBQGKQK-UHFFFAOYSA-N

> <FORMULA>
C23H30ClN3O

> <MOLECULAR_WEIGHT>
399.957

> <EXACT_MASS>
399.207740304

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9585140127718212

> <JCHEM_AVERAGE_POLARIZABILITY>
46.3240008430047

> <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

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
5.151536958

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.328892233193985

> <JCHEM_POLAR_SURFACE_AREA>
37.39

> <JCHEM_REFRACTIVITY>
118.96440000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01103

> <SECONDARY_ACCESSION_NUMBERS>
APRD00317

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Quinacrine

> <SYNONYMS>
2-methoxy-6-chloro-9-diethylaminopentylaminoacridine; 3-chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)acridine; 6-chloro-9-((4-(diethylamino)-1-methylbutyl)amino)-2-methoxyacridine; Mepacrine; N4-(6-chloro-2-methoxy-9-acridinyl)-N1,N1-diethyl-1,4-pentanediamine

> <INTERNATIONAL_BRANDS>
Atabrine

> <SALTS>
Quinacrine dihydrochloride; Quinacrine hydrochloride

$$$$