
 CHEMBL3354780

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.0281   -0.2739   -0.1838 C   0  0  0  0  0
    2.4522   -0.2142   -0.1043 O   0  0  0  0  0
    2.9545    1.0448    0.0573 C   0  0  0  0  0
    2.2756    2.0648    0.0173 O   0  0  0  0  0
    4.4872    1.0370    0.1857 C   0  0  0  0  0
    5.0897    0.8936   -1.2480 C   0  0  0  0  0
    6.1744   -0.2015   -1.1984 C   0  0  0  0  0
    5.8846   -0.8655    0.0848 C   0  0  0  0  0
    4.9909   -0.2174    0.8336 C   0  0  0  0  0
    4.6166   -0.7040    2.0741 N   0  0  0  0  0
    5.1988   -1.8878    2.5599 C   0  0  0  0  0
    4.6434   -2.0924    3.8130 C   0  0  0  0  0
    3.7538   -1.0082    3.9838 C   0  0  0  0  0
    3.7393   -0.1656    2.9519 N   0  0  0  0  0
    4.9427   -3.1958    4.7139 C   0  0  0  0  0
    3.9496   -3.6923    5.5701 C   0  0  0  0  0
    4.2287   -4.7340    6.4625 C   0  0  0  0  0
    5.5093   -5.3005    6.5194 C   0  0  0  0  0
    6.5026   -4.8047    5.6638 C   0  0  0  0  0
    6.2213   -3.7637    4.7733 C   0  0  0  0  0
    5.8310   -6.4213    7.4767 C   0  0  0  0  0
    6.2462   -7.5506    6.8388 F   0  0  0  0  0
    6.8289   -6.0943    8.3444 F   0  0  0  0  0
    4.7747   -6.7978    8.2508 F   0  0  0  0  0
    6.1240   -2.5940    1.8183 N   0  0  0  0  0
    6.4392   -2.1029    0.6543 C   0  0  0  0  0
    4.9357    2.3339    0.9126 C   0  0  0  0  0
    6.4187    2.4659    1.1965 C   0  0  0  0  0
    7.2712    3.0956    0.2804 C   0  0  0  0  0
    8.6374    3.1690    0.5358 C   0  0  0  0  0
    9.1810    2.6328    1.6959 C   0  0  0  0  0
    8.3418    2.0238    2.6255 C   0  0  0  0  0
    6.9680    1.9475    2.3805 C   0  0  0  0  0
    9.4416    3.7605   -0.3573 F   0  0  0  0  0
    0.7407   -1.3216   -0.3096 H   0  0  0  0  0
    0.6662    0.2904   -1.0487 H   0  0  0  0  0
    0.5790    0.0995    0.7420 H   0  0  0  0  0
    4.3195    0.5909   -1.9711 H   0  0  0  0  0
    5.4989    1.8333   -1.6337 H   0  0  0  0  0
    7.1784    0.2341   -1.1963 H   0  0  0  0  0
    6.0830   -0.8824   -2.0496 H   0  0  0  0  0
    3.1207   -0.7909    4.8351 H   0  0  0  0  0
    2.9412   -3.2850    5.5476 H   0  0  0  0  0
    3.4359   -5.1012    7.1130 H   0  0  0  0  0
    7.5062   -5.2266    5.6857 H   0  0  0  0  0
    7.0197   -3.3980    4.1303 H   0  0  0  0  0
    7.1754   -2.6346    0.0294 H   0  0  0  0  0
    4.3949    2.4352    1.8643 H   0  0  0  0  0
    4.6218    3.2094    0.3264 H   0  0  0  0  0
    6.8891    3.5353   -0.6359 H   0  0  0  0  0
   10.2496    2.6998    1.8714 H   0  0  0  0  0
    8.7531    1.6097    3.5429 H   0  0  0  0  0
    6.3276    1.4786    3.1264 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 26  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 25  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 46  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 25 26  2  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 50  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 51  1  0  0  0
 32 33  2  0  0  0
 32 52  1  0  0  0
 33 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3354780

>  <PubChem CID>
118720408

>  <Formula>
C25H19F4N3O2

>  <Molecular Weight>
469.440000

>  <IUPAC Name>


>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC(=O)C1(CCC2=C1N3C(=C(C=N3)C4=CC=C(C=C4)C(F)(F)F)N=C2)CC5=CC(=CC=C5)F

>  <Isomeric SMILES>
COC(=O)[C@]1(CCC2=C1N3C(=C(C=N3)C4=CC=C(C=C4)C(F)(F)F)N=C2)CC5=CC(=CC=C5)F

>  <InChI Std. ID>
InChI=1S/C25H19F4N3O2/c1-34-23(33)24(12-15-3-2-4-19(26)11-15)10-9-17-13-30-22-20(14-31-32(22)21(17)24)16-5-7-18(8-6-16)25(27,28)29/h2-8,11,13-14H,9-10,12H2,1H3/t24-/m1/s1

>  <InChI Key>
ICKZZHZSLWRRAL-XMMPIXPASA-N

