
 CHEMBL85288

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.6895   -3.6288    1.7475 C   0  0  0  0  0
    2.1748   -3.4672    1.6261 C   0  0  0  0  0
    2.6394   -2.8567    0.5153 N   0  0  0  0  0
    3.9621   -2.6707    0.3921 C   0  0  0  0  0
    4.8991   -3.1100    1.3512 C   0  0  0  0  0
    6.2790   -2.8692    1.1167 C   0  0  0  0  0
    6.7256   -2.2247   -0.0373 C   0  0  0  0  0
    5.7801   -1.7715   -0.9538 C   0  0  0  0  0
    4.4196   -2.0036   -0.7333 C   0  0  0  0  0
    8.0844   -1.9974   -0.3399 N   0  0  0  0  0
    9.1816   -2.5217    0.3145 C   0  0  0  0  0
    9.1796   -3.3102    1.2516 O   0  0  0  0  0
   10.4593   -2.0338   -0.2795 C   0  0  0  0  0
   11.6282   -2.5771    0.0930 C   0  0  0  0  0
   12.9359   -2.1459   -0.4226 C   0  0  0  0  0
   13.9585   -3.0948   -0.5649 C   0  0  0  0  0
   15.2361   -2.7228   -1.0205 C   0  0  0  0  0
   15.4824   -1.3767   -1.3277 C   0  0  0  0  0
   14.4782   -0.4234   -1.1742 C   0  0  0  0  0
   13.2155   -0.8052   -0.7175 C   0  0  0  0  0
   16.3391   -3.7403   -1.1758 C   0  0  0  0  0
   16.8041   -3.8111   -2.4541 F   0  0  0  0  0
   17.4223   -3.4555   -0.4006 F   0  0  0  0  0
   15.9664   -5.0076   -0.8444 F   0  0  0  0  0
    4.3926   -3.7826    2.4911 C   0  0  0  0  0
    3.0105   -3.9034    2.6427 C   0  0  0  0  0
    5.2120   -4.1380    3.5836 N   0  0  0  0  0
    0.4394   -4.6460    2.0658 H   0  0  0  0  0
    0.2006   -3.4506    0.7841 H   0  0  0  0  0
    0.2919   -2.9158    2.4757 H   0  0  0  0  0
    6.9975   -3.1878    1.8626 H   0  0  0  0  0
    6.0761   -1.2514   -1.8605 H   0  0  0  0  0
    3.6936   -1.6558   -1.4648 H   0  0  0  0  0
    8.2582   -1.4483   -1.1713 H   0  0  0  0  0
   10.4093   -1.2328   -1.0054 H   0  0  0  0  0
   11.6448   -3.3977    0.8098 H   0  0  0  0  0
   13.7624   -4.1396   -0.3226 H   0  0  0  0  0
   16.4656   -1.0665   -1.6798 H   0  0  0  0  0
   14.6804    0.6209   -1.3997 H   0  0  0  0  0
   12.4608   -0.0350   -0.5794 H   0  0  0  0  0
    2.5893   -4.3463    3.5388 H   0  0  0  0  0
    4.8152   -4.8593    4.1774 H   0  0  0  0  0
    6.1705   -4.3581    3.3286 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 26  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 41  1  0  0  0
 27 42  1  0  0  0
 27 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL85288

>  <PubChem CID>
15133402

>  <Formula>
C20H16F3N3O

>  <Molecular Weight>
371.363000

>  <IUPAC Name>
(E)-N-(4-amino-2-methylquinolin-6-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(C=C(C=C2)NC(=O)C=CC3=CC(=CC=C3)C(F)(F)F)C(=C1)N

>  <Isomeric SMILES>
CC1=NC2=C(C=C(C=C2)NC(=O)/C=C/C3=CC(=CC=C3)C(F)(F)F)C(=C1)N

>  <InChI Std. ID>
InChI=1S/C20H16F3N3O/c1-12-9-17(24)16-11-15(6-7-18(16)25-12)26-19(27)8-5-13-3-2-4-14(10-13)20(21,22)23/h2-11H,1H3,(H2,24,25)(H,26,27)/b8-5+

>  <InChI Key>
CQPFKMRAYQKWEI-VMPITWQZSA-N

