1611
  Mrv1909 08161919122D          

 20 21  0  0  1  0            999 V2000
    8.1340    3.8459    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -1.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217    1.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217    3.8260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927   -1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639   -2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    3.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6736    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    3.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6736    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4212    2.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4212    3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02739

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNCCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22ClN3/c1-3-18-9-4-5-12(2)20-15-8-10-19-16-11-13(17)6-7-14(15)16/h6-8,10-12,18H,3-5,9H2,1-2H3,(H,19,20)

> <INCHI_KEY>
MCYUUUTUAAGOOT-UHFFFAOYSA-N

> <FORMULA>
C16H22ClN3

> <MOLECULAR_WEIGHT>
291.819

> <EXACT_MASS>
291.150225426

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.49495674972141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-N-[5-(ethylamino)pentan-2-yl]quinolin-4-amine

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.1940252493333325

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.620879562512721

> <JCHEM_POLAR_SURFACE_AREA>
36.95

> <JCHEM_REFRACTIVITY>
86.37970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-chloro-N-[5-(ethylamino)pentan-2-yl]quinolin-4-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02739

> <NAME>
Desethylchloroquine

> <UNII>
ZC9Z9XX2PD

$$$$