
 CHEMBL214843

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.3554    1.3257   -2.3471 C   0  0  0  0  0
    2.0714    0.9361   -0.9031 C   0  0  0  0  0
    2.7834    1.8356    0.1115 C   0  0  0  0  0
    4.2857    1.7062    0.0847 C   0  0  0  0  0
    4.7995    0.4761    0.3007 N   0  0  0  0  0
    6.1298    0.3128    0.2491 C   0  0  0  0  0
    7.0288    1.3766    0.0326 C   0  0  0  0  0
    8.4162    1.0884   -0.0481 C   0  0  0  0  0
    8.9102   -0.2141    0.0955 C   0  0  0  0  0
    8.0066   -1.2415    0.3314 C   0  0  0  0  0
    6.6363   -0.9678    0.4033 C   0  0  0  0  0
   10.3054   -0.3963   -0.0124 N   0  0  0  0  0
   10.9936   -1.5924    0.0180 C   0  0  0  0  0
   10.5269   -2.7167    0.1382 O   0  0  0  0  0
   12.4609   -1.3855   -0.1464 C   0  0  0  0  0
   13.2321   -2.4150   -0.5299 C   0  0  0  0  0
   14.6899   -2.3568   -0.7159 C   0  0  0  0  0
   15.3668   -1.1813   -1.0669 C   0  0  0  0  0
   16.7505   -1.1957   -1.2557 C   0  0  0  0  0
   17.4757   -2.3757   -1.1128 C   0  0  0  0  0
   16.8110   -3.5542   -0.7822 C   0  0  0  0  0
   15.4268   -3.5441   -0.5893 C   0  0  0  0  0
   17.5667    0.2610   -1.6757 Cl  0  0  0  0  0
    6.4768    2.6753   -0.0918 C   0  0  0  0  0
    5.0886    2.8173   -0.1271 C   0  0  0  0  0
    7.2701    3.8058   -0.3904 N   0  0  0  0  0
    1.7650    0.7030   -3.0270 H   0  0  0  0  0
    3.4112    1.1864   -2.5992 H   0  0  0  0  0
    2.0911    2.3719   -2.5309 H   0  0  0  0  0
    2.3480   -0.1138   -0.7503 H   0  0  0  0  0
    0.9907    1.0062   -0.7307 H   0  0  0  0  0
    2.4454    1.5730    1.1216 H   0  0  0  0  0
    2.4845    2.8779   -0.0536 H   0  0  0  0  0
    9.1121    1.8972   -0.2484 H   0  0  0  0  0
    8.3227   -2.2719    0.4589 H   0  0  0  0  0
    5.9435   -1.7887    0.5756 H   0  0  0  0  0
   10.8439    0.4424   -0.1809 H   0  0  0  0  0
   12.8641   -0.4070    0.0753 H   0  0  0  0  0
   12.7731   -3.3869   -0.7130 H   0  0  0  0  0
   14.8281   -0.2495   -1.2094 H   0  0  0  0  0
   18.5519   -2.3848   -1.2625 H   0  0  0  0  0
   17.3670   -4.4824   -0.6754 H   0  0  0  0  0
   14.9276   -4.4773   -0.3322 H   0  0  0  0  0
    4.6383    3.7876   -0.3063 H   0  0  0  0  0
    6.8024    4.6869   -0.1958 H   0  0  0  0  0
    8.1867    3.7800    0.0428 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 23  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 43  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>
CHEMBL214843

>  <PubChem CID>
44417866

>  <Formula>
C21H20ClN3O

>  <Molecular Weight>
365.861000

>  <IUPAC Name>
(E)-N-(4-amino-2-propylquinolin-6-yl)-3-(3-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=C3)Cl)C(=C1)N

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

>  <InChI Std. ID>
InChI=1S/C21H20ClN3O/c1-2-4-16-13-19(23)18-12-17(8-9-20(18)24-16)25-21(26)10-7-14-5-3-6-15(22)11-14/h3,5-13H,2,4H2,1H3,(H2,23,24)(H,25,26)/b10-7+

>  <InChI Key>
BFLZUTXQMJOMAL-JXMROGBWSA-N

