1611
  Mrv1909 08161919172D          

 18 19  0  0  1  0            999 V2000
    8.1337    3.8458    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -1.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    1.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    3.8259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071    0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926   -1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    3.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6733    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071    3.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6733    3.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    2.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    3.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  2  0  0  0  0
  4 15  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  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02741

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18ClN3/c1-10(3-2-7-16)18-13-6-8-17-14-9-11(15)4-5-12(13)14/h4-6,8-10H,2-3,7,16H2,1H3,(H,17,18)

> <INCHI_KEY>
GYEDIFVVTRKXHP-UHFFFAOYSA-N

> <FORMULA>
C14H18ClN3

> <MOLECULAR_WEIGHT>
263.77

> <EXACT_MASS>
263.1189253

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.187943420355772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4-(7-chloroquinolin-4-yl)pentane-1,4-diamine

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
2.4046369010000004

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.204288724755303

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
76.85650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02741

> <NAME>
Bidesethylchloroquine

> <UNII>
M48JF33RF8

$$$$