
 CHEMBL216342

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.8665    3.0412    1.2334 C   0  0  0  0  0
    2.3665    2.7944    1.2849 C   0  0  0  0  0
    2.8945    2.3035   -0.0619 C   0  0  0  0  0
    4.3750    2.0401   -0.0157 C   0  0  0  0  0
    4.7606    0.7943    0.3315 N   0  0  0  0  0
    6.0696    0.4986    0.3142 C   0  0  0  0  0
    7.0727    1.4384    0.0030 C   0  0  0  0  0
    8.4221    1.0021   -0.0512 C   0  0  0  0  0
    8.7753   -0.3327    0.1860 C   0  0  0  0  0
    7.7725   -1.2296    0.5309 C   0  0  0  0  0
    6.4391   -0.8080    0.5922 C   0  0  0  0  0
   10.1330   -0.6889    0.0591 N   0  0  0  0  0
   10.6449   -1.9699    0.0268 C   0  0  0  0  0
   10.0167   -3.0201    0.0732 O   0  0  0  0  0
   12.1229   -1.9781   -0.1070 C   0  0  0  0  0
   12.7153   -3.0516   -0.6508 C   0  0  0  0  0
   14.1733   -3.1829   -0.7349 C   0  0  0  0  0
   14.8004   -3.9791    0.2351 C   0  0  0  0  0
   16.1844   -4.1595    0.2205 C   0  0  0  0  0
   16.9563   -3.5492   -0.7656 C   0  0  0  0  0
   16.3446   -2.7548   -1.7368 C   0  0  0  0  0
   14.9582   -2.5693   -1.7229 C   0  0  0  0  0
   14.2633   -1.5762   -2.9560 Cl  0  0  0  0  0
    6.6536    2.7682   -0.2500 C   0  0  0  0  0
    5.2860    3.0422   -0.3195 C   0  0  0  0  0
    7.5552    3.7782   -0.6562 N   0  0  0  0  0
    0.5052    3.3909    2.2056 H   0  0  0  0  0
    0.3265    2.1232    0.9805 H   0  0  0  0  0
    0.6199    3.8019    0.4856 H   0  0  0  0  0
    2.5828    2.0566    2.0671 H   0  0  0  0  0
    2.8738    3.7223    1.5750 H   0  0  0  0  0
    2.6722    3.0327   -0.8509 H   0  0  0  0  0
    2.3803    1.3769   -0.3461 H   0  0  0  0  0
    9.1970    1.7090   -0.3280 H   0  0  0  0  0
    7.9802   -2.2714    0.7549 H   0  0  0  0  0
    5.6670   -1.5307    0.8451 H   0  0  0  0  0
   10.7768    0.0662   -0.1334 H   0  0  0  0  0
   12.6849   -1.1373    0.2779 H   0  0  0  0  0
   12.1375   -3.8956   -1.0215 H   0  0  0  0  0
   14.2102   -4.4669    1.0097 H   0  0  0  0  0
   16.6572   -4.7810    0.9773 H   0  0  0  0  0
   18.0337   -3.6947   -0.7800 H   0  0  0  0  0
   16.9545   -2.2868   -2.5052 H   0  0  0  0  0
    4.9313    4.0268   -0.6041 H   0  0  0  0  0
    7.1799    4.7179   -0.5528 H   0  0  0  0  0
    8.4681    3.7016   -0.2216 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 25  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL216342

>  <PubChem CID>
44417838

>  <Formula>
C21H20ClN3O

>  <Molecular Weight>
365.861000

>  <IUPAC Name>
(E)-N-(4-amino-2-propylquinolin-6-yl)-3-(2-chlorophenyl)prop-2-enamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCC1=NC2=C(C=C(C=C2)NC(=O)C=CC3=CC=CC=C3Cl)C(=C1)N

>  <Isomeric SMILES>
CCCC1=NC2=C(C=C(C=C2)NC(=O)/C=C/C3=CC=CC=C3Cl)C(=C1)N

>  <InChI Std. ID>
InChI=1S/C21H20ClN3O/c1-2-5-15-13-19(23)17-12-16(9-10-20(17)24-15)25-21(26)11-8-14-6-3-4-7-18(14)22/h3-4,6-13H,2,5H2,1H3,(H2,23,24)(H,25,26)/b11-8+

>  <InChI Key>
BIDLIOISUBBYOB-DHZHZOJOSA-N

