122672
  -OEChem-08161915173D

 36 37  0     1  0  0  0  0  0999 V2000
    4.9964    2.3980    0.2536 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676   -0.4131    0.5609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0872    2.5842   -1.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -1.8191   -0.9982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -1.1966    0.5186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6089   -0.2868    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    0.7488   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273   -2.2450    1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -0.8524    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961    1.5927   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -0.0721    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190   -0.5966   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169   -2.1225   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2080    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -2.5502   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    0.1891   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    1.9721    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    1.4616    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -1.6910   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572    0.2355    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162   -0.9039    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    1.4045   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557    0.2338   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909    0.4321    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815   -2.9307    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397   -2.8513    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436   -1.7715    2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871    0.9563   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    2.1074    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -2.7955   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    1.6541    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836    2.1153   -2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    3.1762   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -3.5253   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961   -0.2015   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456    2.9606    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 12  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02741

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GYEDIFVVTRKXHP-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$