
 CHEMBL439358

 52 54  0  0  0  0  0  0  0  0999 V2000
   -0.2284   -0.2159    0.5668 C   0  0  0  0  0
   -0.2034    1.1200   -0.2106 C   0  0  0  0  0
   -0.4636    0.8302   -1.6994 C   0  0  0  0  0
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    1.1701    1.7878   -0.0818 C   0  0  0  0  0
    2.2350    0.9617    0.0371 N   0  0  0  0  0
    3.4739    1.4729    0.0786 C   0  0  0  0  0
    3.7382    2.8542    0.0305 C   0  0  0  0  0
    5.0904    3.2882    0.0339 C   0  0  0  0  0
    6.1568    2.3830    0.1095 C   0  0  0  0  0
    5.8673    1.0267    0.1799 C   0  0  0  0  0
    4.5385    0.5905    0.1599 C   0  0  0  0  0
    7.4649    2.9135    0.1090 N   0  0  0  0  0
    8.6488    2.2081    0.1979 C   0  0  0  0  0
    8.7827    0.9950    0.2909 O   0  0  0  0  0
    9.8360    3.1104    0.1850 C   0  0  0  0  0
   11.0641    2.5942    0.3532 C   0  0  0  0  0
   12.3039    3.3822    0.3633 C   0  0  0  0  0
   12.3676    4.6784    0.8893 C   0  0  0  0  0
   13.5774    5.3805    0.9139 C   0  0  0  0  0
   14.7525    4.7949    0.4240 C   0  0  0  0  0
   14.6921    3.4906   -0.0871 C   0  0  0  0  0
   13.4812    2.7913   -0.1114 C   0  0  0  0  0
   16.0663    5.5366    0.4486 C   0  0  0  0  0
   17.0122    4.8981    1.1915 F   0  0  0  0  0
   16.6038    5.6856   -0.7939 F   0  0  0  0  0
   15.9725    6.7938    0.9661 F   0  0  0  0  0
    2.6195    3.7188   -0.0208 C   0  0  0  0  0
    1.3418    3.1661   -0.1499 C   0  0  0  0  0
    2.7573    5.1188   -0.1608 N   0  0  0  0  0
    0.0054   -0.0610    1.6268 H   0  0  0  0  0
    0.4970   -0.9354    0.1687 H   0  0  0  0  0
   -1.2146   -0.6909    0.5081 H   0  0  0  0  0
    0.3087    0.1760   -2.1213 H   0  0  0  0  0
   -0.4690    1.7530   -2.2915 H   0  0  0  0  0
   -1.4316    0.3369   -1.8437 H   0  0  0  0  0
   -1.1599    2.2874    1.3799 H   0  0  0  0  0
   -2.3027    1.4424    0.3248 H   0  0  0  0  0
   -1.5033    2.8984   -0.2478 H   0  0  0  0  0
    5.3031    4.3502   -0.0368 H   0  0  0  0  0
    6.6437    0.2709    0.2405 H   0  0  0  0  0
    4.3328   -0.4772    0.2016 H   0  0  0  0  0
    7.5273    3.9198    0.0419 H   0  0  0  0  0
    9.6776    4.1688    0.0287 H   0  0  0  0  0
   11.1877    1.5188    0.4802 H   0  0  0  0  0
   11.4829    5.1556    1.3038 H   0  0  0  0  0
   13.5970    6.3876    1.3285 H   0  0  0  0  0
   15.5928    3.0091   -0.4664 H   0  0  0  0  0
   13.4669    1.7782   -0.5105 H   0  0  0  0  0
    0.4925    3.8227   -0.2981 H   0  0  0  0  0
    1.9109    5.6293    0.0758 H   0  0  0  0  0
    3.5561    5.4945    0.3384 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 29  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
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 14 16  1  0  0  0
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 18 23  1  0  0  0
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 20 21  2  0  0  0
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 21 24  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 24 27  1  0  0  0
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 24 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL439358

>  <PubChem CID>
16049789

>  <Formula>
C23H22F3N3O

>  <Molecular Weight>
413.444000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

>  <Isomeric SMILES>
CC(C)(C)C1=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/C23H22F3N3O/c1-22(2,3)20-13-18(27)17-12-16(9-10-19(17)29-20)28-21(30)11-6-14-4-7-15(8-5-14)23(24,25)26/h4-13H,1-3H3,(H2,27,29)(H,28,30)/b11-6+

>  <InChI Key>
FOZHABDRGZDSMZ-IZZDOVSWSA-N

