
 CHEMBL216428

 55 57  0  0  0  0  0  0  0  0999 V2000
    0.5501    4.5522   -2.1483 C   0  0  0  0  0
    2.0593    4.4524   -2.3072 C   0  0  0  0  0
    2.7110    3.8387   -1.0688 C   0  0  0  0  0
    4.2337    3.7707   -1.2093 C   0  0  0  0  0
    4.8734    3.2051    0.0618 C   0  0  0  0  0
    6.3787    3.1343   -0.0008 C   0  0  0  0  0
    6.9350    1.9089    0.1064 N   0  0  0  0  0
    8.2719    1.7988    0.0716 C   0  0  0  0  0
    9.1367    2.9063   -0.0509 C   0  0  0  0  0
   10.5370    2.6743   -0.1193 C   0  0  0  0  0
   11.0775    1.3863   -0.0243 C   0  0  0  0  0
   10.2043    0.3154    0.1224 C   0  0  0  0  0
    8.8225    0.5314    0.1598 C   0  0  0  0  0
   12.4826    1.2535   -0.1036 N   0  0  0  0  0
   13.2084    0.0883    0.0400 C   0  0  0  0  0
   12.7755   -1.0137    0.3514 O   0  0  0  0  0
   14.6608    0.2866   -0.2380 C   0  0  0  0  0
   15.4407   -0.7975   -0.3705 C   0  0  0  0  0
   16.8707   -0.7816   -0.7046 C   0  0  0  0  0
   17.7499    0.2062   -0.2478 C   0  0  0  0  0
   19.1127    0.1474   -0.5648 C   0  0  0  0  0
   19.6231   -0.9061   -1.3372 C   0  0  0  0  0
   18.7428   -1.9002   -1.7849 C   0  0  0  0  0
   17.3837   -1.8397   -1.4666 C   0  0  0  0  0
   21.0901   -0.9920   -1.6810 C   0  0  0  0  0
   21.6703   -2.1302   -1.2089 F   0  0  0  0  0
   21.3106   -0.9902   -3.0252 F   0  0  0  0  0
   21.8291    0.0379   -1.1812 F   0  0  0  0  0
    8.5377    4.1891   -0.0854 C   0  0  0  0  0
    7.1453    4.2847   -0.1156 C   0  0  0  0  0
    9.2916    5.3670   -0.2859 N   0  0  0  0  0
    0.1018    4.9888   -3.0462 H   0  0  0  0  0
    0.2870    5.1865   -1.2954 H   0  0  0  0  0
    0.1053    3.5643   -1.9915 H   0  0  0  0  0
    2.4670    5.4542   -2.4858 H   0  0  0  0  0
    2.2905    3.8451   -3.1898 H   0  0  0  0  0
    2.3114    2.8307   -0.9038 H   0  0  0  0  0
    2.4517    4.4367   -0.1864 H   0  0  0  0  0
    4.6211    4.7758   -1.4143 H   0  0  0  0  0
    4.5012    3.1462   -2.0707 H   0  0  0  0  0
    4.4764    2.1981    0.2458 H   0  0  0  0  0
    4.5932    3.8128    0.9311 H   0  0  0  0  0
   11.2061    3.5192   -0.2488 H   0  0  0  0  0
   10.5525   -0.7102    0.1917 H   0  0  0  0  0
    8.1575   -0.3243    0.2587 H   0  0  0  0  0
   12.9932    2.1021   -0.3053 H   0  0  0  0  0
   15.0387    1.2913   -0.3624 H   0  0  0  0  0
   15.0032   -1.7909   -0.2667 H   0  0  0  0  0
   17.3943    1.0231    0.3751 H   0  0  0  0  0
   19.7771    0.9273   -0.1945 H   0  0  0  0  0
   19.1136   -2.7328   -2.3815 H   0  0  0  0  0
   16.7254   -2.6299   -1.8245 H   0  0  0  0  0
    6.6620    5.2523   -0.2039 H   0  0  0  0  0
    8.7881    6.2131   -0.0342 H   0  0  0  0  0
   10.2022    5.3418    0.1594 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6 30  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 53  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL216428

>  <PubChem CID>
44417959

>  <Formula>
C24H24F3N3O

>  <Molecular Weight>
427.471000

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

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCC1=NC2=C(C=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)C(F)(F)F)C(=C1)N

>  <Isomeric SMILES>
CCCCCC1=NC2=C(C=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(F)(F)F)C(=C1)N

>  <InChI Std. ID>
InChI=1S/C24H24F3N3O/c1-2-3-4-5-18-15-21(28)20-14-19(11-12-22(20)29-18)30-23(31)13-8-16-6-9-17(10-7-16)24(25,26)27/h6-15H,2-5H2,1H3,(H2,28,29)(H,30,31)/b13-8+

>  <InChI Key>
IQVXYTILPWMXFT-MDWZMJQESA-N

