1611
  Mrv1909 08161919152D          

 21 22  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
    2.3639   -3.5989    0.0000 O   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 21  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 16  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02740

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H22ClN3O/c1-12(3-2-7-18-9-10-21)20-15-6-8-19-16-11-13(17)4-5-14(15)16/h4-6,8,11-12,18,21H,2-3,7,9-10H2,1H3,(H,19,20)

> <INCHI_KEY>
XFICNUNWUREFDP-UHFFFAOYSA-N

> <FORMULA>
C16H22ClN3O

> <MOLECULAR_WEIGHT>
307.82

> <EXACT_MASS>
307.14514

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.524187035214716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}amino)ethan-1-ol

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.1471152826666655

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.602245415945028

> <JCHEM_PKA_STRONGEST_BASIC>
10.001550905933172

> <JCHEM_POLAR_SURFACE_AREA>
57.18

> <JCHEM_REFRACTIVITY>
87.92340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02740

> <NAME>
Desethylhydroxychloroquine

> <UNII>
83CVD213TU

$$$$