
 CHEMBL3354959

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.5271   -0.4861    5.1316 C   0  0  0  0  0
    2.2573   -1.7956    4.8569 C   0  0  0  0  0
    1.3444   -2.7803    4.3701 O   0  0  0  0  0
    0.7432   -2.3959    3.1362 C   0  0  0  0  0
   -0.0636   -1.1120    3.3046 C   0  0  0  0  0
    0.7823    0.0324    3.8899 C   0  0  0  0  0
    1.7129    0.6259    2.8149 C   0  0  0  0  0
    2.3794    1.8330    3.2514 N   0  0  0  0  0
    3.6716    1.8425    3.7301 C   0  0  0  0  0
    4.3505    0.8280    3.8535 O   0  0  0  0  0
    4.1685    3.1762    4.0996 C   0  0  0  0  0
    3.4419    4.3117    3.9488 N   0  0  0  0  0
    4.2315    5.3319    4.4524 N   0  0  0  0  0
    5.4182    4.8170    4.8884 C   0  0  0  0  0
    5.3968    3.4626    4.6984 C   0  0  0  0  0
    6.5354    2.7277    5.3015 C   0  0  0  0  0
    7.3059    3.8523    6.0087 C   0  0  0  0  0
    6.6346    5.2099    5.6996 C   0  0  0  0  0
    8.0268    4.8857    5.2056 C   0  0  0  0  0
    3.7601    6.6731    4.4293 C   0  0  0  0  0
    4.5835    7.7647    4.7243 C   0  0  0  0  0
    4.0878    9.0678    4.7061 C   0  0  0  0  0
    2.7608    9.2884    4.3736 C   0  0  0  0  0
    1.9229    8.2289    4.0518 C   0  0  0  0  0
    2.4195    6.9216    4.0766 C   0  0  0  0  0
    2.2846   10.5395    4.3510 F   0  0  0  0  0
    5.8880    7.6277    4.9834 F   0  0  0  0  0
    0.7795   -0.6714    5.9145 H   0  0  0  0  0
    2.2176    0.2614    5.5324 H   0  0  0  0  0
    2.6894   -2.1791    5.7869 H   0  0  0  0  0
    3.0777   -1.6722    4.1422 H   0  0  0  0  0
    1.5170   -2.2949    2.3673 H   0  0  0  0  0
    0.0797   -3.2094    2.8248 H   0  0  0  0  0
   -0.5143   -0.8200    2.3497 H   0  0  0  0  0
   -0.8878   -1.3128    4.0014 H   0  0  0  0  0
    0.1007    0.8306    4.2130 H   0  0  0  0  0
    1.1254    0.9084    1.9340 H   0  0  0  0  0
    2.4619   -0.1012    2.4856 H   0  0  0  0  0
    1.9161    2.7361    3.2063 H   0  0  0  0  0
    6.1882    1.9894    6.0305 H   0  0  0  0  0
    7.1565    2.2406    4.5444 H   0  0  0  0  0
    7.6138    3.6319    7.0192 H   0  0  0  0  0
    6.5626    6.0145    6.4169 H   0  0  0  0  0
    8.1687    4.7255    4.1420 H   0  0  0  0  0
    8.8569    5.4033    5.6740 H   0  0  0  0  0
    4.7400    9.9029    4.9369 H   0  0  0  0  0
    0.8891    8.4247    3.7828 H   0  0  0  0  0
    1.7448    6.1058    3.8228 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>
CHEMBL3354959

>  <PubChem CID>
118720569

>  <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-/m1/s1

>  <InChI Key>
BIMFLDLUJSAALT-TZMCWYRMSA-N

