
 CHEMBL424721

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.5670    2.5177   -1.3653 C   0  0  0  0  0
    2.0852    2.4307   -1.3705 C   0  0  0  0  0
    2.6262    1.9894   -0.0084 C   0  0  0  0  0
    4.1319    1.8940    0.0153 C   0  0  0  0  0
    4.6674    0.6702    0.2148 N   0  0  0  0  0
    6.0046    0.5391    0.2012 C   0  0  0  0  0
    6.8822    1.6258    0.0111 C   0  0  0  0  0
    8.2776    1.3740   -0.0472 C   0  0  0  0  0
    8.8058    0.0890    0.1248 C   0  0  0  0  0
    7.9252   -0.9613    0.3468 C   0  0  0  0  0
    6.5441   -0.7268    0.3742 C   0  0  0  0  0
   10.2092   -0.0476    0.0649 N   0  0  0  0  0
   10.9545   -1.1906    0.3054 C   0  0  0  0  0
   10.5124   -2.3005    0.5788 O   0  0  0  0  0
   12.4470   -0.9375    0.1662 C   0  0  0  0  0
   13.2527   -1.9810    0.9365 C   0  0  0  0  0
   14.7392   -1.7411    0.8343 C   0  0  0  0  0
   15.3883   -0.8913    1.7384 C   0  0  0  0  0
   16.7675   -0.6842    1.6514 C   0  0  0  0  0
   17.5226   -1.3205    0.6558 C   0  0  0  0  0
   16.8664   -2.1593   -0.2574 C   0  0  0  0  0
   15.4877   -2.3651   -0.1706 C   0  0  0  0  0
   19.0154   -1.1249    0.5590 C   0  0  0  0  0
   19.7049   -2.2920    0.6938 F   0  0  0  0  0
   19.3960   -0.6035   -0.6408 F   0  0  0  0  0
   19.5193   -0.2840    1.5056 F   0  0  0  0  0
    6.3055    2.9133   -0.1033 C   0  0  0  0  0
    4.9162    3.0260   -0.1562 C   0  0  0  0  0
    7.0775    4.0654   -0.3715 N   0  0  0  0  0
    0.2038    2.8546   -2.3415 H   0  0  0  0  0
    0.2177    3.2297   -0.6102 H   0  0  0  0  0
    0.1180    1.5424   -1.1532 H   0  0  0  0  0
    2.4899    3.4120   -1.6451 H   0  0  0  0  0
    2.4062    1.7272   -2.1482 H   0  0  0  0  0
    2.2003    1.0122    0.2520 H   0  0  0  0  0
    2.3072    2.6884    0.7743 H   0  0  0  0  0
    8.9551    2.2015   -0.2329 H   0  0  0  0  0
    8.2667   -1.9820    0.4867 H   0  0  0  0  0
    5.8703   -1.5669    0.5317 H   0  0  0  0  0
   10.7265    0.7964   -0.1453 H   0  0  0  0  0
   12.6860    0.0672    0.5348 H   0  0  0  0  0
   12.6945   -0.9703   -0.9016 H   0  0  0  0  0
   13.0229   -2.9912    0.5736 H   0  0  0  0  0
   12.9580   -1.9769    1.9945 H   0  0  0  0  0
   14.8261   -0.3950    2.5268 H   0  0  0  0  0
   17.2524   -0.0284    2.3732 H   0  0  0  0  0
   17.4325   -2.6650   -1.0388 H   0  0  0  0  0
   15.0030   -3.0279   -0.8852 H   0  0  0  0  0
    4.4474    3.9907   -0.3185 H   0  0  0  0  0
    6.5849    4.9326   -0.1762 H   0  0  0  0  0
    7.9849    4.0556    0.0811 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4 28  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL424721

>  <PubChem CID>
44417823

>  <Formula>
C22H22F3N3O

>  <Molecular Weight>
401.433000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1=NC2=C(C=C(C=C2)NC(=O)CCC3=CC=C(C=C3)C(F)(F)F)C(=C1)N

>  <Isomeric SMILES>
CCCC1=NC2=C(C=C(C=C2)NC(=O)CCC3=CC=C(C=C3)C(F)(F)F)C(=C1)N

>  <InChI Std. ID>
InChI=1S/C22H22F3N3O/c1-2-3-16-13-19(26)18-12-17(9-10-20(18)27-16)28-21(29)11-6-14-4-7-15(8-5-14)22(23,24)25/h4-5,7-10,12-13H,2-3,6,11H2,1H3,(H2,26,27)(H,28,29)

>  <InChI Key>
FCCWHXNZERKPRB-UHFFFAOYSA-N

