
 CHEMBL3617513

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.1234   -0.1526   -0.5688 C   0  0  0  0  0
    2.4361   -0.3848    0.1777 C   0  0  0  0  0
    2.3124   -1.6084    1.0995 C   0  0  0  0  0
    3.4449   -1.8027    2.0241 N   0  0  0  0  0
    4.0043   -0.6666    2.6581 C   0  0  0  0  0
    4.7692   -0.7055    3.6162 O   0  0  0  0  0
    3.6015    0.6071    2.1101 C   0  0  0  0  0
    3.8658    1.8934    2.5281 C   0  0  0  0  0
    3.2404    2.7381    1.5752 C   0  0  0  0  0
    2.6393    2.0195    0.6116 N   0  0  0  0  0
    2.8571    0.7460    0.9825 N   0  0  0  0  0
    3.2399    4.2387    1.5348 C   0  0  0  0  0
    3.3760    4.7988    2.8472 O   0  0  0  0  0
    3.3324    6.1605    2.9518 C   0  0  0  0  0
    3.2066    6.6421    4.2545 C   0  0  0  0  0
    3.1317    8.0153    4.4997 C   0  0  0  0  0
    3.1948    8.9315    3.4476 C   0  0  0  0  0
    3.3542    8.4523    2.1472 C   0  0  0  0  0
    3.4163    7.0716    1.8997 C   0  0  0  0  0
    3.0749   10.2358    3.8296 O   0  0  0  0  0
    3.1620   11.2364    2.8308 C   0  0  0  0  0
    2.9199   12.4382    3.4005 F   0  0  0  0  0
    4.3980   11.2682    2.2891 F   0  0  0  0  0
    2.2469   11.0481    1.8556 F   0  0  0  0  0
    3.7543   -3.1446    2.4676 C   0  0  0  0  0
    4.9671   -3.4510    3.1084 C   0  0  0  0  0
    5.2620   -4.7504    3.5412 C   0  0  0  0  0
    4.3509   -5.7694    3.3223 C   0  0  0  0  0
    3.1515   -5.5117    2.6790 C   0  0  0  0  0
    2.8554   -4.2095    2.2564 C   0  0  0  0  0
    4.6295   -7.0129    3.7331 F   0  0  0  0  0
    0.8353   -1.0461   -1.1326 H   0  0  0  0  0
    1.2135    0.6744   -1.2808 H   0  0  0  0  0
    0.3092    0.0912    0.1231 H   0  0  0  0  0
    3.2462   -0.5489   -0.5440 H   0  0  0  0  0
    1.4110   -1.5299    1.7219 H   0  0  0  0  0
    2.2144   -2.4806    0.4448 H   0  0  0  0  0
    4.4407    2.1859    3.3962 H   0  0  0  0  0
    2.2989    4.5839    1.0874 H   0  0  0  0  0
    4.0835    4.5532    0.9087 H   0  0  0  0  0
    3.1533    5.9441    5.0867 H   0  0  0  0  0
    3.0186    8.3678    5.5225 H   0  0  0  0  0
    3.4270    9.1170    1.2909 H   0  0  0  0  0
    3.5344    6.7478    0.8705 H   0  0  0  0  0
    5.7309   -2.6959    3.2760 H   0  0  0  0  0
    6.1999   -4.9638    4.0448 H   0  0  0  0  0
    2.4458   -6.3206    2.5178 H   0  0  0  0  0
    1.8849   -4.0600    1.7944 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 35  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 25  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 20 21  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
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 27 28  2  0  0  0
 27 46  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 47  1  0  0  0
 30 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3617513

>  <PubChem CID>
122190329

>  <Formula>
C21H17F4N3O3

>  <Molecular Weight>
435.379000

>  <IUPAC Name>
(7R)-5-(4-fluorophenyl)-7-methyl-2-[[4-(trifluoromethoxy)phenoxy]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1CN(C(=O)C2=CC(=NN12)COC3=CC=C(C=C3)OC(F)(F)F)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C[C@@H]1CN(C(=O)C2=CC(=NN12)COC3=CC=C(C=C3)OC(F)(F)F)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C21H17F4N3O3/c1-13-11-27(16-4-2-14(22)3-5-16)20(29)19-10-15(26-28(13)19)12-30-17-6-8-18(9-7-17)31-21(23,24)25/h2-10,13H,11-12H2,1H3/t13-/m1/s1

>  <InChI Key>
FKOGCKIUUREBFE-CYBMUJFWSA-N

