
 CHEMBL3944200

 50 53  0  0  0  0  0  0  0  0999 V2000
   -4.0072   -4.9087   -0.7627 C   0  0  0  0  0
   -3.8678   -5.3660    0.6907 C   0  0  0  0  0
   -2.5022   -5.4837    1.1084 O   0  0  0  0  0
   -1.6989   -4.3148    0.8452 C   0  0  0  0  0
   -1.9203   -3.7785   -0.5994 C   0  0  0  0  0
   -3.3363   -3.6182   -0.9834 N   0  0  0  0  0
   -1.7649   -3.2670    1.9541 C   0  0  0  0  0
   -2.5655   -3.4260    3.0916 C   0  0  0  0  0
   -2.5260   -2.4875    4.1208 C   0  0  0  0  0
   -1.6730   -1.3803    4.0804 C   0  0  0  0  0
   -0.8699   -1.2094    2.9575 C   0  0  0  0  0
   -0.9162   -2.1432    1.9093 C   0  0  0  0  0
   -1.6585   -0.5484    5.2197 N   0  0  0  0  0
   -0.8767    0.5634    5.4536 C   0  0  0  0  0
   -0.1356    1.0983    4.6376 O   0  0  0  0  0
   -0.9899    1.0952    6.8078 C   0  0  0  0  0
   -1.6238    0.5691    7.9199 C   0  0  0  0  0
   -1.4269    1.4461    8.9697 N   0  0  0  0  0
   -0.6844    2.5123    8.5801 N   0  0  0  0  0
   -0.4221    2.2908    7.2919 C   0  0  0  0  0
   -1.9033    1.3354   10.3072 C   0  0  0  0  0
   -2.6661    0.2345   10.7222 C   0  0  0  0  0
   -3.1478    0.1520   12.0361 C   0  0  0  0  0
   -2.8659    1.1779   12.9384 C   0  0  0  0  0
   -2.0981    2.2723   12.5345 C   0  0  0  0  0
   -1.6163    2.3526   11.2273 C   0  0  0  0  0
   -3.8857   -0.9700   12.2940 O   0  0  0  0  0
   -4.3295   -1.1586   13.6271 C   0  0  0  0  0
   -5.2659   -0.2244   13.9235 F   0  0  0  0  0
   -4.9541   -2.3626   13.6770 F   0  0  0  0  0
   -3.3057   -2.6761    5.1986 F   0  0  0  0  0
   -3.5759   -5.6597   -1.4357 H   0  0  0  0  0
   -5.0671   -4.8129   -1.0206 H   0  0  0  0  0
   -4.3267   -6.3530    0.8107 H   0  0  0  0  0
   -4.4028   -4.6815    1.3567 H   0  0  0  0  0
   -0.6666   -4.6885    0.8845 H   0  0  0  0  0
   -1.4046   -2.8268   -0.7606 H   0  0  0  0  0
   -1.4699   -4.4908   -1.3034 H   0  0  0  0  0
   -3.7567   -2.9214   -0.3663 H   0  0  0  0  0
   -3.2054   -4.2929    3.2201 H   0  0  0  0  0
   -0.1763   -0.3779    2.8709 H   0  0  0  0  0
   -0.2417   -1.9942    1.0666 H   0  0  0  0  0
   -2.2889   -0.8433    5.9546 H   0  0  0  0  0
   -2.1789   -0.3451    8.0561 H   0  0  0  0  0
    0.1755    3.0108    6.7449 H   0  0  0  0  0
   -2.9122   -0.5800   10.0480 H   0  0  0  0  0
   -3.2388    1.1744   13.9582 H   0  0  0  0  0
   -1.8823    3.0742   13.2374 H   0  0  0  0  0
   -1.0272    3.2217   10.9377 H   0  0  0  0  0
   -3.5181   -1.1509   14.3627 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
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 28 29  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3944200

>  <PubChem CID>
134146042

>  <Formula>
C21H19F3N4O3

>  <Molecular Weight>
432.403000

>  <IUPAC Name>
1-[3-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1COC(CN1)C2=CC(=C(C=C2)NC(=O)C3=CN(N=C3)C4=CC(=CC=C4)OC(F)F)F

>  <Isomeric SMILES>
C1CO[C@@H](CN1)C2=CC(=C(C=C2)NC(=O)C3=CN(N=C3)C4=CC(=CC=C4)OC(F)F)F

>  <InChI Std. ID>
InChI=1S/C21H19F3N4O3/c22-17-8-13(19-11-25-6-7-30-19)4-5-18(17)27-20(29)14-10-26-28(12-14)15-2-1-3-16(9-15)31-21(23)24/h1-5,8-10,12,19,21,25H,6-7,11H2,(H,27,29)/t19-/m0/s1

>  <InChI Key>
AYSYQXMTYDSFRX-IBGZPJMESA-N

