
 CHEMBL386320

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.5359    0.2866   -0.7886 C   0  0  0  0  0
    0.1533    0.8088   -0.4161 C   0  0  0  0  0
   -0.9239   -0.2747   -0.5255 C   0  0  0  0  0
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    0.8356   -2.0566   -0.1855 C   0  0  0  0  0
    1.8951   -0.9713   -0.0064 C   0  0  0  0  0
   -0.7518   -1.5167    1.7279 C   0  0  0  0  0
   -0.9648   -0.3119    2.2952 N   0  0  0  0  0
   -1.0651   -0.2209    3.6283 C   0  0  0  0  0
   -0.9984   -1.3365    4.4848 C   0  0  0  0  0
   -1.0609   -1.1203    5.8869 C   0  0  0  0  0
   -1.2063    0.1627    6.4300 C   0  0  0  0  0
   -1.3015    1.2417    5.5608 C   0  0  0  0  0
   -1.2271    1.0389    4.1793 C   0  0  0  0  0
   -1.2425    0.2779    7.8363 N   0  0  0  0  0
   -1.3048    1.4438    8.5715 C   0  0  0  0  0
   -1.3435    2.5910    8.1445 O   0  0  0  0  0
   -1.3007    1.1764   10.0353 C   0  0  0  0  0
   -1.0333    2.1796   10.8838 C   0  0  0  0  0
   -1.0437    1.9814   12.3301 C   0  0  0  0  0
   -2.2033    2.2568   13.0600 C   0  0  0  0  0
   -2.2252    2.0678   14.4441 C   0  0  0  0  0
   -1.0867    1.6002   15.1173 C   0  0  0  0  0
    0.0738    1.3249   14.3762 C   0  0  0  0  0
    0.0948    1.5128   12.9915 C   0  0  0  0  0
   -1.0932    1.3934   16.6122 C   0  0  0  0  0
   -0.8319    0.1022   16.9583 F   0  0  0  0  0
   -0.1543    2.1478   17.2475 F   0  0  0  0  0
   -2.2819    1.7029   17.2015 F   0  0  0  0  0
   -0.8717   -2.6081    3.8750 C   0  0  0  0  0
   -0.6912   -2.6769    2.4914 C   0  0  0  0  0
   -0.7067   -3.7916    4.6286 N   0  0  0  0  0
    1.5642    0.0680   -1.8631 H   0  0  0  0  0
    2.2860    1.0636   -0.6027 H   0  0  0  0  0
   -0.1083    1.6471   -1.0723 H   0  0  0  0  0
    0.1844    1.2149    0.6007 H   0  0  0  0  0
   -1.8852    0.1249   -0.1798 H   0  0  0  0  0
   -1.0562   -0.5101   -1.5901 H   0  0  0  0  0
   -1.2941   -2.3398   -0.1310 H   0  0  0  0  0
    1.1334   -2.9501    0.3745 H   0  0  0  0  0
    0.8163   -2.3518   -1.2432 H   0  0  0  0  0
    2.0075   -0.7285    1.0570 H   0  0  0  0  0
    2.8650   -1.3489   -0.3499 H   0  0  0  0  0
   -0.9729   -1.9704    6.5562 H   0  0  0  0  0
   -1.4252    2.2606    5.9130 H   0  0  0  0  0
   -1.2867    1.8988    3.5153 H   0  0  0  0  0
   -1.1656   -0.5897    8.3497 H   0  0  0  0  0
   -1.5339    0.1798   10.3869 H   0  0  0  0  0
   -0.8085    3.1848   10.5339 H   0  0  0  0  0
   -3.0950    2.6247   12.5559 H   0  0  0  0  0
   -3.1380    2.2918   14.9945 H   0  0  0  0  0
    0.9705    0.9651   14.8793 H   0  0  0  0  0
    1.0065    1.3004   12.4367 H   0  0  0  0  0
   -0.5127   -3.6325    2.0098 H   0  0  0  0  0
   -0.8869   -4.6366    4.0938 H   0  0  0  0  0
   -1.2303   -3.7930    5.4969 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  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  7  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7 31  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 54  1  0  0  0
 32 55  1  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL386320

>  <PubChem CID>
10127348

>  <Formula>
C25H24F3N3O

>  <Molecular Weight>
439.482000

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

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(CC1)C2=NC3=C(C=C(C=C3)NC(=O)C=CC4=CC=C(C=C4)C(F)(F)F)C(=C2)N

>  <Isomeric SMILES>
C1CCC(CC1)C2=NC3=C(C=C(C=C3)NC(=O)/C=C/C4=CC=C(C=C4)C(F)(F)F)C(=C2)N

>  <InChI Std. ID>
InChI=1S/C25H24F3N3O/c26-25(27,28)18-9-6-16(7-10-18)8-13-24(32)30-19-11-12-22-20(14-19)21(29)15-23(31-22)17-4-2-1-3-5-17/h6-15,17H,1-5H2,(H2,29,31)(H,30,32)/b13-8+

>  <InChI Key>
HUBNHNXKNZPWEP-MDWZMJQESA-N

