
 CHEMBL215989

 55 58  0  0  0  0  0  0  0  0999 V2000
    0.2414    0.4750   -2.0020 C   0  0  0  0  0
    0.0876    1.8808   -1.5991 N   0  0  0  0  0
   -1.2428    2.3400   -1.4850 C   0  0  0  0  0
   -2.2325    1.9250   -2.3982 C   0  0  0  0  0
   -3.5640    2.3380   -2.2846 C   0  0  0  0  0
   -3.9381    3.1966   -1.2591 C   0  0  0  0  0
   -2.9825    3.6281   -0.3443 C   0  0  0  0  0
   -1.6550    3.1923   -0.4508 C   0  0  0  0  0
    1.3280    2.5406   -1.4137 C   0  0  0  0  0
    2.4643    1.8234   -1.6011 N   0  0  0  0  0
    3.6704    2.3685   -1.3889 C   0  0  0  0  0
    3.8416    3.6896   -0.9582 C   0  0  0  0  0
    2.6816    4.4590   -0.8218 C   0  0  0  0  0
    1.4287    3.8867   -1.0733 C   0  0  0  0  0
    5.1380    4.1813   -0.6848 C   0  0  0  0  0
    6.2632    3.3606   -0.8415 C   0  0  0  0  0
    6.0820    2.0707   -1.3290 C   0  0  0  0  0
    4.7964    1.5895   -1.5928 C   0  0  0  0  0
    7.5244    3.8894   -0.4960 N   0  0  0  0  0
    8.7204    3.1954   -0.4090 C   0  0  0  0  0
    8.8807    1.9903   -0.5678 O   0  0  0  0  0
    9.9024    4.0771   -0.0558 C   0  0  0  0  0
   10.0489    4.2620    1.4532 C   0  0  0  0  0
    9.0179    5.1772    2.0730 C   0  0  0  0  0
    8.8844    6.5056    1.6475 C   0  0  0  0  0
    7.9289    7.3442    2.2255 C   0  0  0  0  0
    7.1004    6.8780    3.2558 C   0  0  0  0  0
    7.2478    5.5538    3.6932 C   0  0  0  0  0
    8.1956    4.7121    3.1069 C   0  0  0  0  0
    6.0745    7.7758    3.9027 C   0  0  0  0  0
    4.8105    7.2799    3.7961 F   0  0  0  0  0
    6.2979    7.9534    5.2336 F   0  0  0  0  0
    6.0286    9.0253    3.3611 F   0  0  0  0  0
    0.9968   -0.0468   -1.4007 H   0  0  0  0  0
    0.5191    0.4074   -3.0603 H   0  0  0  0  0
   -0.6737   -0.1103   -1.8511 H   0  0  0  0  0
   -1.9737    1.2713   -3.2270 H   0  0  0  0  0
   -4.3029    1.9840   -2.9987 H   0  0  0  0  0
   -4.9705    3.5239   -1.1699 H   0  0  0  0  0
   -3.2705    4.2943    0.4653 H   0  0  0  0  0
   -0.9543    3.5019    0.3202 H   0  0  0  0  0
    2.7373    5.5013   -0.5200 H   0  0  0  0  0
    0.5517    4.5164   -0.9924 H   0  0  0  0  0
    5.2507    5.2006   -0.3250 H   0  0  0  0  0
    6.9163    1.4013   -1.5143 H   0  0  0  0  0
    4.6755    0.5724   -1.9579 H   0  0  0  0  0
    7.5325    4.8517   -0.1813 H   0  0  0  0  0
    9.8238    5.0296   -0.5905 H   0  0  0  0  0
   10.7996    3.5796   -0.4454 H   0  0  0  0  0
   11.0390    4.6820    1.6704 H   0  0  0  0  0
   10.0194    3.2804    1.9433 H   0  0  0  0  0
    9.5305    6.9037    0.8674 H   0  0  0  0  0
    7.8420    8.3716    1.8742 H   0  0  0  0  0
    6.6247    5.1719    4.5018 H   0  0  0  0  0
    8.2891    3.6891    3.4698 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 18  1  0  0  0
 11 12  2  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
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 30 33  1  0  0  0
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 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL215989

>  <PubChem CID>
44417907

>  <Formula>
C26H22F3N3O

>  <Molecular Weight>
449.477000

>  <IUPAC Name>
N-[2-(N-methylanilino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C1=CC=CC=C1)C2=NC3=C(C=C2)C=C(C=C3)NC(=O)CCC4=CC=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
CN(C1=CC=CC=C1)C2=NC3=C(C=C2)C=C(C=C3)NC(=O)CCC4=CC=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H22F3N3O/c1-32(22-5-3-2-4-6-22)24-15-10-19-17-21(13-14-23(19)31-24)30-25(33)16-9-18-7-11-20(12-8-18)26(27,28)29/h2-8,10-15,17H,9,16H2,1H3,(H,30,33)

>  <InChI Key>
JFMKHFLFCZVWIK-UHFFFAOYSA-N

