
 CHEMBL3979288

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.1526   -3.9565   -0.8702 C   0  0  0  0  0
    3.3168   -3.1628   -1.1809 N   0  0  0  0  0
    3.6673   -1.9678   -0.6224 C   0  0  0  0  0
    4.8291   -1.5681   -1.2542 C   0  0  0  0  0
    5.0766   -2.5978   -2.1909 C   0  0  0  0  0
    4.1706   -3.5785   -2.1326 N   0  0  0  0  0
    5.5157   -0.3108   -0.9903 C   0  0  0  0  0
    4.7299    0.8417   -0.8836 C   0  0  0  0  0
    5.3607    2.0462   -0.6521 C   0  0  0  0  0
    6.7045    2.1882   -0.5335 N   0  0  0  0  0
    7.4589    1.0852   -0.6359 C   0  0  0  0  0
    6.9311   -0.2073   -0.8565 C   0  0  0  0  0
    7.8459   -1.2931   -0.9093 C   0  0  0  0  0
    9.2248   -1.0985   -0.7851 C   0  0  0  0  0
    9.7334    0.1818   -0.5838 C   0  0  0  0  0
    8.8302    1.2533   -0.5071 C   0  0  0  0  0
   11.2197    0.4283   -0.4325 C   0  0  0  0  0
   12.0135    0.1231   -1.6366 N   0  0  0  0  0
   11.6184    0.9145   -2.8239 C   0  0  0  0  0
   12.0233    2.3936   -2.7521 C   0  0  0  0  0
   13.4332    2.5313   -2.5357 O   0  0  0  0  0
   13.8409    1.8600   -1.3274 C   0  0  0  0  0
   13.4613    0.3578   -1.3913 C   0  0  0  0  0
   15.3346    2.1261   -1.1679 C   0  0  0  0  0
   15.8996    1.5621    0.1108 C   0  0  0  0  0
   16.4177    0.3317   -0.0909 F   0  0  0  0  0
   16.8900    2.3500    0.5846 F   0  0  0  0  0
   14.9636    1.4587    1.0783 F   0  0  0  0  0
    4.5482    3.2954   -0.5124 C   0  0  0  0  0
    3.3269    3.3028   -0.5913 O   0  0  0  0  0
    5.2653    4.4357   -0.2822 N   0  0  0  0  0
    1.6057   -3.4927   -0.0455 H   0  0  0  0  0
    2.4824   -4.9572   -0.5815 H   0  0  0  0  0
    1.5198   -4.0008   -1.7602 H   0  0  0  0  0
    3.0680   -1.5087    0.1514 H   0  0  0  0  0
    5.8756   -2.6735   -2.9176 H   0  0  0  0  0
    3.6498    0.8093   -0.9888 H   0  0  0  0  0
    7.4945   -2.3133   -1.0371 H   0  0  0  0  0
    9.8985   -1.9512   -0.8461 H   0  0  0  0  0
    9.2082    2.2599   -0.3387 H   0  0  0  0  0
   11.5628   -0.2100    0.3929 H   0  0  0  0  0
   11.3768    1.4589   -0.0935 H   0  0  0  0  0
   10.5464    0.8264   -3.0298 H   0  0  0  0  0
   12.1201    0.4647   -3.6909 H   0  0  0  0  0
   11.7889    2.8867   -3.7009 H   0  0  0  0  0
   11.4825    2.9278   -1.9627 H   0  0  0  0  0
   13.3260    2.3478   -0.4907 H   0  0  0  0  0
   14.0119   -0.1114   -2.2174 H   0  0  0  0  0
   13.7713   -0.1687   -0.4816 H   0  0  0  0  0
   15.5023    3.2096   -1.1965 H   0  0  0  0  0
   15.8849    1.7260   -2.0292 H   0  0  0  0  0
    6.2751    4.3866   -0.2101 H   0  0  0  0  0
    4.7832    5.3160   -0.1655 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  6  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
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 31 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3979288

>  <PubChem CID>
89554795

>  <Formula>
C21H22F3N5O2

>  <Molecular Weight>
433.435000

>  <IUPAC Name>
4-(1-methylpyrazol-4-yl)-7-[[2-(2,2,2-trifluoroethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1C=C(C=N1)C2=CC(=NC3=C2C=CC(=C3)CN4CCOC(C4)CC(F)(F)F)C(=O)N

>  <Isomeric SMILES>
CN1C=C(C=N1)C2=CC(=NC3=C2C=CC(=C3)CN4CCOC(C4)CC(F)(F)F)C(=O)N

>  <InChI Std. ID>
InChI=1S/C21H22F3N5O2/c1-28-11-14(9-26-28)17-7-19(20(25)30)27-18-6-13(2-3-16(17)18)10-29-4-5-31-15(12-29)8-21(22,23)24/h2-3,6-7,9,11,15H,4-5,8,10,12H2,1H3,(H2,25,30)

>  <InChI Key>
ATFSSOIYERKWIZ-UHFFFAOYSA-N

