
 CHEMBL1938943

 47 50  0  0  0  0  0  0  0  0999 V2000
    9.7870    0.3743    0.4411 C   0  0  0  0  0
    8.5411   -0.3548    0.6867 N   0  0  0  0  0
    8.2693   -1.5587    0.0580 C   0  0  0  0  0
    7.1579   -2.2987    0.1885 C   0  0  0  0  0
    6.1157   -1.7788    1.1055 C   0  0  0  0  0
    5.0872   -2.4182    1.3231 O   0  0  0  0  0
    6.3522   -0.4639    1.7570 C   0  0  0  0  0
    5.3510    0.0721    2.5819 C   0  0  0  0  0
    5.5498    1.2992    3.2071 C   0  0  0  0  0
    6.7448    1.9846    3.0121 C   0  0  0  0  0
    7.7416    1.4490    2.1873 C   0  0  0  0  0
    7.5691    0.2163    1.5360 C   0  0  0  0  0
    7.0469   -3.5624   -0.6005 C   0  0  0  0  0
    7.9547   -3.8844   -1.3648 O   0  0  0  0  0
    5.8945   -4.2776   -0.3660 N   0  0  0  0  0
    5.5039   -5.4309   -1.0512 C   0  0  0  0  0
    6.1952   -5.8575   -2.1174 N   0  0  0  0  0
    5.8015   -6.9837   -2.7926 C   0  0  0  0  0
    4.6700   -7.7232   -2.4079 C   0  0  0  0  0
    3.9631   -7.2416   -1.2897 C   0  0  0  0  0
    4.3735   -6.0942   -0.6122 C   0  0  0  0  0
    4.2009   -8.9573   -3.0682 C   0  0  0  0  0
    4.0288  -10.1384   -2.3215 C   0  0  0  0  0
    3.5698  -11.3161   -2.9176 C   0  0  0  0  0
    3.2859  -11.3401   -4.2795 C   0  0  0  0  0
    3.4439  -10.1841   -5.0378 C   0  0  0  0  0
    3.8816   -8.9997   -4.4344 C   0  0  0  0  0
    6.6485   -7.3692   -3.9994 C   0  0  0  0  0
    6.9276   -8.7039   -4.0756 F   0  0  0  0  0
    6.0476   -7.0468   -5.1850 F   0  0  0  0  0
    7.8670   -6.7555   -4.0440 F   0  0  0  0  0
   10.4481   -0.1746   -0.2405 H   0  0  0  0  0
   10.3439    0.5214    1.3726 H   0  0  0  0  0
    9.5861    1.3458   -0.0243 H   0  0  0  0  0
    9.0696   -1.8910   -0.6015 H   0  0  0  0  0
    4.4176   -0.4644    2.7353 H   0  0  0  0  0
    4.7761    1.7189    3.8452 H   0  0  0  0  0
    6.9061    2.9428    3.5015 H   0  0  0  0  0
    8.6534    2.0267    2.0698 H   0  0  0  0  0
    5.2656   -3.9272    0.3550 H   0  0  0  0  0
    3.0730   -7.7629   -0.9398 H   0  0  0  0  0
    3.8113   -5.7461    0.2483 H   0  0  0  0  0
    4.2565  -10.1526   -1.2570 H   0  0  0  0  0
    3.4395  -12.2133   -2.3190 H   0  0  0  0  0
    2.9402  -12.2574   -4.7486 H   0  0  0  0  0
    3.2243  -10.1992   -6.1028 H   0  0  0  0  0
    3.9621   -8.1098   -5.0550 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 12  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 28  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  2  0  0  0
 26 46  1  0  0  0
 27 47  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1938943

>  <PubChem CID>
57393649

>  <Formula>
C23H16F3N3O2

>  <Molecular Weight>
423.395000

>  <IUPAC Name>
1-methyl-4-oxo-N-[5-phenyl-6-(trifluoromethyl)pyridin-2-yl]quinoline-3-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1C=C(C(=O)C2=CC=CC=C21)C(=O)NC3=NC(=C(C=C3)C4=CC=CC=C4)C(F)(F)F

>  <Isomeric SMILES>
CN1C=C(C(=O)C2=CC=CC=C21)C(=O)NC3=NC(=C(C=C3)C4=CC=CC=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H16F3N3O2/c1-29-13-17(20(30)16-9-5-6-10-18(16)29)22(31)28-19-12-11-15(14-7-3-2-4-8-14)21(27-19)23(24,25)26/h2-13H,1H3,(H,27,28,31)

>  <InChI Key>
AHXXBKJYVHGSMP-UHFFFAOYSA-N

