
 CHEMBL2147920

 55 60  0  0  0  0  0  0  0  0999 V2000
    1.4168    1.2398    0.0008 C   0  0  0  0  0
    2.7776    1.0619    0.4592 N   0  0  0  0  0
    3.6966    0.4411   -0.5573 C   0  0  0  0  0
    5.2465    0.8294   -0.4093 C   0  0  0  0  0
    5.5553    2.3773   -0.0947 C   0  0  0  0  0
    6.4355    2.9625   -1.2227 C   0  0  0  0  0
    6.5381    4.4661   -1.1879 C   0  0  0  0  0
    7.6313    4.9970   -1.7865 N   0  0  0  0  0
    7.7768    6.3303   -1.8183 C   0  0  0  0  0
    8.9099    6.8439   -2.4296 C   0  0  0  0  0
    9.1498    8.2149   -2.5055 C   0  0  0  0  0
    8.2341    9.1024   -1.9572 C   0  0  0  0  0
    7.0705    8.6254   -1.3296 C   0  0  0  0  0
    6.8370    7.2220   -1.2593 C   0  0  0  0  0
    5.7077    6.6360   -0.6511 C   0  0  0  0  0
    5.5422    5.2476   -0.6137 C   0  0  0  0  0
    4.3534    4.6507    0.1083 C   0  0  0  0  0
    4.2031    3.1173   -0.1081 C   0  0  0  0  0
    3.4375    2.2679    0.9810 C   0  0  0  0  0
    3.7114    2.8391    2.3782 C   0  0  0  0  0
    5.2694    2.8841    2.5037 C   0  0  0  0  0
    6.1413    2.6017    1.3702 C   0  0  0  0  0
    7.5253    2.5667    1.5926 C   0  0  0  0  0
    8.0333    2.8402    2.8629 C   0  0  0  0  0
    7.1984    3.1346    3.9364 C   0  0  0  0  0
    5.8166    3.1532    3.7632 C   0  0  0  0  0
    9.3787    2.8347    3.0986 O   0  0  0  0  0
    3.5970    3.0075   -1.4159 O   0  0  0  0  0
    6.0943    9.6156   -0.7431 C   0  0  0  0  0
    4.8537    9.5274   -1.3003 F   0  0  0  0  0
    5.9142    9.4503    0.5974 F   0  0  0  0  0
    6.4728   10.9163   -0.9020 F   0  0  0  0  0
    0.9746    0.2692   -0.2492 H   0  0  0  0  0
    1.3302    1.8808   -0.8797 H   0  0  0  0  0
    0.8006    1.6715    0.7969 H   0  0  0  0  0
    3.3765    0.6856   -1.5774 H   0  0  0  0  0
    3.6114   -0.6487   -0.4696 H   0  0  0  0  0
    5.6816    0.2056    0.3833 H   0  0  0  0  0
    5.7465    0.5255   -1.3374 H   0  0  0  0  0
    6.0134    2.7004   -2.2025 H   0  0  0  0  0
    7.4392    2.5233   -1.2092 H   0  0  0  0  0
    9.6311    6.1521   -2.8600 H   0  0  0  0  0
   10.0506    8.5825   -2.9913 H   0  0  0  0  0
    8.4309   10.1722   -2.0204 H   0  0  0  0  0
    4.9434    7.2556   -0.1861 H   0  0  0  0  0
    4.4715    4.9346    1.1558 H   0  0  0  0  0
    3.4459    5.1547   -0.2499 H   0  0  0  0  0
    4.1200    1.4884    1.3384 H   0  0  0  0  0
    3.2644    3.8272    2.5205 H   0  0  0  0  0
    3.3015    2.1781    3.1537 H   0  0  0  0  0
    8.2121    2.3389    0.7849 H   0  0  0  0  0
    7.6285    3.3407    4.9127 H   0  0  0  0  0
    5.1743    3.3622    4.6149 H   0  0  0  0  0
    9.8385    2.6916    2.2550 H   0  0  0  0  0
    2.6982    3.3715   -1.3527 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 18  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7 16  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 28  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 53  1  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2147920

>  <PubChem CID>
71456465

>  <Formula>
C25H23F3N2O2

>  <Molecular Weight>
440.466000

>  <IUPAC Name>


>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CCC23CC4=NC5=CC=CC(=C5C=C4CC2(C1CC6=C3C=C(C=C6)O)O)C(F)(F)F

>  <Isomeric SMILES>
CN1CC[C@]23CC4=NC5=CC=CC(=C5C=C4C[C@]2([C@H]1CC6=C3C=C(C=C6)O)O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H23F3N2O2/c1-30-8-7-23-13-21-15(9-17-18(25(26,27)28)3-2-4-20(17)29-21)12-24(23,32)22(30)10-14-5-6-16(31)11-19(14)23/h2-6,9,11,22,31-32H,7-8,10,12-13H2,1H3/t22-,23-,24-/m1/s1

>  <InChI Key>
CQJGLYPYRSUYPN-WXFUMESZSA-N

