
 CHEMBL3354948

 49 53  0  0  0  0  0  0  0  0999 V2000
    4.6658    0.0734    1.9262 C   0  0  0  0  0
    3.8564    0.5270    0.6936 C   0  0  0  0  0
    4.0975   -0.5010   -0.4364 C   0  0  0  0  0
    2.3428    0.5959    0.9404 C   0  0  0  0  0
    1.7324    0.2142    2.1336 C   0  0  0  0  0
    0.3974    0.2596    2.3662 N   0  0  0  0  0
   -0.3839    0.7052    1.3618 C   0  0  0  0  0
    0.1056    1.1129    0.1360 C   0  0  0  0  0
    1.4808    1.0586   -0.0710 C   0  0  0  0  0
    4.2978    1.8760    0.3226 N   0  0  0  0  0
    5.5019    2.2122   -0.2511 C   0  0  0  0  0
    6.3419    1.4083   -0.6408 O   0  0  0  0  0
    5.6831    3.6676   -0.3784 C   0  0  0  0  0
    4.8894    4.5564    0.2731 N   0  0  0  0  0
    5.3900    5.8015   -0.0451 N   0  0  0  0  0
    6.4341    5.6714   -0.9109 C   0  0  0  0  0
    6.6692    4.3382   -1.1056 C   0  0  0  0  0
    7.9133    4.0312   -1.8513 C   0  0  0  0  0
    8.5336    5.4284   -2.0308 C   0  0  0  0  0
    7.5544    6.5018   -1.4970 C   0  0  0  0  0
    7.9069    6.4118   -2.9640 C   0  0  0  0  0
    4.8084    6.9683    0.5073 C   0  0  0  0  0
    4.9849    8.2267   -0.0752 C   0  0  0  0  0
    4.4076    9.3623    0.4883 C   0  0  0  0  0
    3.6529    9.2395    1.6457 C   0  0  0  0  0
    3.4525    7.9991    2.2402 C   0  0  0  0  0
    4.0192    6.8578    1.6661 C   0  0  0  0  0
    3.1009   10.3303    2.1920 F   0  0  0  0  0
    5.6456    8.3870   -1.2285 F   0  0  0  0  0
    4.5255    0.7584    2.7711 H   0  0  0  0  0
    5.7404    0.0513    1.7119 H   0  0  0  0  0
    4.3800   -0.9338    2.2505 H   0  0  0  0  0
    5.1608   -0.7290   -0.5640 H   0  0  0  0  0
    3.7285   -0.1407   -1.4036 H   0  0  0  0  0
    3.5949   -1.4519   -0.2205 H   0  0  0  0  0
    2.2987   -0.1568    2.9826 H   0  0  0  0  0
   -1.4488    0.7261    1.5751 H   0  0  0  0  0
   -0.5636    1.4637   -0.6412 H   0  0  0  0  0
    1.8811    1.3794   -1.0310 H   0  0  0  0  0
    3.7749    2.6731    0.6812 H   0  0  0  0  0
    8.5804    3.3908   -1.2674 H   0  0  0  0  0
    7.7050    3.5687   -2.8204 H   0  0  0  0  0
    9.5810    5.4993   -1.7800 H   0  0  0  0  0
    7.8598    7.4091   -0.9962 H   0  0  0  0  0
    7.1408    6.0761   -3.6545 H   0  0  0  0  0
    8.5390    7.1926   -3.3742 H   0  0  0  0  0
    4.5349   10.3311    0.0183 H   0  0  0  0  0
    2.8578    7.9267    3.1460 H   0  0  0  0  0
    3.8598    5.8941    2.1471 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 10  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3354948

>  <PubChem CID>
118720561

>  <Formula>
C22H20F2N4O

>  <Molecular Weight>
394.426000

>  <IUPAC Name>


>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C1=CN=CC=C1)NC(=O)C2=NN(C3=C2CC4C3C4)C5=C(C=C(C=C5)F)F

>  <Isomeric SMILES>
CC(C)(C1=CN=CC=C1)NC(=O)C2=NN(C3=C2C[C@@H]4[C@H]3C4)C5=C(C=C(C=C5)F)F

>  <InChI Std. ID>
InChI=1S/C22H20F2N4O/c1-22(2,13-4-3-7-25-11-13)26-21(29)19-16-9-12-8-15(12)20(16)28(27-19)18-6-5-14(23)10-17(18)24/h3-7,10-12,15H,8-9H2,1-2H3,(H,26,29)/t12-,15-/m1/s1

>  <InChI Key>
BKROMADERDAIKE-IUODEOHRSA-N

