
 CHEMBL3354966

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.4415    2.0725    3.4905 C   0  0  0  0  0
    0.2763    2.7608    2.7870 C   0  0  0  0  0
   -0.5126    3.5020    3.7155 O   0  0  0  0  0
    0.2304    4.5268    4.3728 C   0  0  0  0  0
    1.3880    3.9319    5.1654 C   0  0  0  0  0
    2.3038    3.0682    4.2831 C   0  0  0  0  0
    3.1845    3.9046    3.3358 C   0  0  0  0  0
    4.0814    4.7865    4.0448 N   0  0  0  0  0
    5.2975    4.3879    4.5555 C   0  0  0  0  0
    5.7649    3.2627    4.4085 O   0  0  0  0  0
    5.9745    5.4476    5.3162 C   0  0  0  0  0
    5.4246    6.6773    5.4825 N   0  0  0  0  0
    6.2606    7.3414    6.3565 N   0  0  0  0  0
    7.3863    6.5978    6.5649 C   0  0  0  0  0
    7.2051    5.3764    5.9713 C   0  0  0  0  0
    8.2717    4.3863    6.2563 C   0  0  0  0  0
    9.2249    5.1890    7.1587 C   0  0  0  0  0
    8.7072    6.6387    7.3025 C   0  0  0  0  0
   10.0023    6.3256    6.5820 C   0  0  0  0  0
    5.9067    8.6349    6.8128 C   0  0  0  0  0
    6.4311    9.1824    7.9839 C   0  0  0  0  0
    6.0765   10.4652    8.3962 C   0  0  0  0  0
    5.1872   11.2062    7.6319 C   0  0  0  0  0
    4.6319   10.6795    6.4726 C   0  0  0  0  0
    4.9804    9.3889    6.0665 C   0  0  0  0  0
    4.8470   12.4401    8.0249 F   0  0  0  0  0
    7.2081    8.4735    8.8089 F   0  0  0  0  0
    1.0323    1.3399    4.1985 H   0  0  0  0  0
    2.0473    1.5170    2.7663 H   0  0  0  0  0
   -0.3735    2.0089    2.3279 H   0  0  0  0  0
    0.6183    3.4262    1.9865 H   0  0  0  0  0
    0.5739    5.2607    3.6352 H   0  0  0  0  0
   -0.4534    5.0457    5.0527 H   0  0  0  0  0
    1.9483    4.7240    5.6720 H   0  0  0  0  0
    0.9710    3.2863    5.9492 H   0  0  0  0  0
    2.9683    2.4952    4.9432 H   0  0  0  0  0
    2.5871    4.5322    2.6687 H   0  0  0  0  0
    3.7882    3.2370    2.7097 H   0  0  0  0  0
    3.8025    5.7341    4.2859 H   0  0  0  0  0
    7.8764    3.5211    6.7961 H   0  0  0  0  0
    8.7811    4.0579    5.3460 H   0  0  0  0  0
    9.5829    4.6653    8.0315 H   0  0  0  0  0
    8.8342    7.2487    8.1817 H   0  0  0  0  0
   10.0358    6.4549    5.5054 H   0  0  0  0  0
   10.9286    6.6043    7.0735 H   0  0  0  0  0
    6.4767   10.8737    9.3171 H   0  0  0  0  0
    3.9334   11.2746    5.8911 H   0  0  0  0  0
    4.5453    8.9943    5.1494 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3354966

>  <PubChem CID>
86688570

>  <Formula>
C20H21F2N3O2

>  <Molecular Weight>
373.404000

>  <IUPAC Name>


>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1COCCC1CNC(=O)C2=NN(C3=C2CC4C3C4)C5=C(C=C(C=C5)F)F

>  <Isomeric SMILES>
C1COCCC1CNC(=O)C2=NN(C3=C2C[C@H]4[C@@H]3C4)C5=C(C=C(C=C5)F)F

>  <InChI Std. ID>
InChI=1S/C20H21F2N3O2/c21-13-1-2-17(16(22)9-13)25-19-14-7-12(14)8-15(19)18(24-25)20(26)23-10-11-3-5-27-6-4-11/h1-2,9,11-12,14H,3-8,10H2,(H,23,26)/t12-,14-/m0/s1

>  <InChI Key>
BIMFLDLUJSAALT-JSGCOSHPSA-N

