
 CHEMBL384550

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.2662    1.0055   -2.1037 C   0  0  0  0  0
    2.2130    2.3734   -1.4355 C   0  0  0  0  0
    2.7984    2.3835   -0.0209 C   0  0  0  0  0
    4.2709    2.0686    0.0133 C   0  0  0  0  0
    4.6077    0.7766    0.2130 N   0  0  0  0  0
    5.9015    0.4321    0.1631 C   0  0  0  0  0
    6.9393    1.3628   -0.0473 C   0  0  0  0  0
    8.2723    0.8834   -0.1302 C   0  0  0  0  0
    8.5797   -0.4735    0.0316 C   0  0  0  0  0
    7.5407   -1.3674    0.2536 C   0  0  0  0  0
    6.2214   -0.9076    0.3111 C   0  0  0  0  0
    9.9370   -0.8487   -0.0461 N   0  0  0  0  0
   10.4727   -2.0870    0.2433 C   0  0  0  0  0
    9.8804   -3.0798    0.6461 O   0  0  0  0  0
   11.9492   -2.1000    0.0537 C   0  0  0  0  0
   12.6898   -3.0120    0.7020 C   0  0  0  0  0
   14.1512   -3.0969    0.5998 C   0  0  0  0  0
   14.8245   -2.9339   -0.6202 C   0  0  0  0  0
   16.2155   -3.0487   -0.6808 C   0  0  0  0  0
   16.9313   -3.3364    0.4746 C   0  0  0  0  0
   16.2829   -3.5171    1.6895 C   0  0  0  0  0
   14.8921   -3.4033    1.7509 C   0  0  0  0  0
   18.2645   -3.4477    0.4144 F   0  0  0  0  0
    6.5727    2.7274   -0.1593 C   0  0  0  0  0
    5.2177    3.0599   -0.1968 C   0  0  0  0  0
    7.5165    3.7396   -0.4452 N   0  0  0  0  0
    1.7296    1.0315   -3.0573 H   0  0  0  0  0
    1.8024    0.2399   -1.4737 H   0  0  0  0  0
    3.2967    0.7030   -2.3140 H   0  0  0  0  0
    1.1646    2.6893   -1.3773 H   0  0  0  0  0
    2.7313    3.1036   -2.0682 H   0  0  0  0  0
    2.2617    1.6613    0.6071 H   0  0  0  0  0
    2.6304    3.3665    0.4364 H   0  0  0  0  0
    9.0758    1.5875   -0.3228 H   0  0  0  0  0
    7.7103   -2.4333    0.3689 H   0  0  0  0  0
    5.4184   -1.6243    0.4700 H   0  0  0  0  0
   10.5853   -0.1063   -0.2713 H   0  0  0  0  0
   12.3870   -1.3605   -0.6037 H   0  0  0  0  0
   12.2154   -3.7243    1.3762 H   0  0  0  0  0
   14.2754   -2.7335   -1.5369 H   0  0  0  0  0
   16.7419   -2.9249   -1.6218 H   0  0  0  0  0
   16.8603   -3.7486    2.5788 H   0  0  0  0  0
   14.3924   -3.5495    2.7066 H   0  0  0  0  0
    4.9018    4.0819   -0.3763 H   0  0  0  0  0
    7.1748    4.6739   -0.2368 H   0  0  0  0  0
    8.4180    3.5809   -0.0082 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 23  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>
CHEMBL384550

>  <PubChem CID>
44417867

>  <Formula>
C21H20FN3O

>  <Molecular Weight>
349.409000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC1=NC2=C(C=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)F)C(=C1)N

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

>  <InChI Std. ID>
InChI=1S/C21H20FN3O/c1-2-3-16-13-19(23)18-12-17(9-10-20(18)24-16)25-21(26)11-6-14-4-7-15(22)8-5-14/h4-13H,2-3H2,1H3,(H2,23,24)(H,25,26)/b11-6+

>  <InChI Key>
IQXNLUKIYIWOQD-IZZDOVSWSA-N

