
 CHEMBL3357999

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.1901   -0.0764    0.1464 C   0  0  0  0  0
    2.6686   -0.3970   -0.1186 C   0  0  0  0  0
    2.8033   -1.8458   -0.6793 C   0  0  0  0  0
    2.3651   -1.9266   -2.0852 N   0  0  0  0  0
    3.0647   -0.9817   -2.9701 C   0  0  0  0  0
    2.9129    0.4626   -2.4620 C   0  0  0  0  0
    3.2936    0.5772   -1.0438 N   0  0  0  0  0
    3.4007    1.8833   -0.5777 C   0  0  0  0  0
    3.3326    2.8889   -1.4660 N   0  0  0  0  0
    3.3996    4.1537   -1.0039 C   0  0  0  0  0
    3.5372    4.4812    0.3223 C   0  0  0  0  0
    3.6466    3.3911    1.1527 C   0  0  0  0  0
    3.5723    2.1040    0.7365 N   0  0  0  0  0
    3.5999    5.7303    0.8599 O   0  0  0  0  0
    2.9314    6.7404    0.0934 C   0  0  0  0  0
    3.0527    8.0929    0.7484 C   0  0  0  0  0
    2.0106    9.0156    0.6104 C   0  0  0  0  0
    2.1147   10.3147    1.0972 C   0  0  0  0  0
    3.2909   10.7184    1.7299 C   0  0  0  0  0
    4.3459    9.8106    1.8789 C   0  0  0  0  0
    4.2296    8.5057    1.3871 C   0  0  0  0  0
    3.4237   12.0646    2.2029 C   0  0  0  0  0
    3.5316   13.1578    2.5751 N   0  0  0  0  0
    0.8880    8.6594   -0.0299 F   0  0  0  0  0
    2.0830   -3.1377   -2.6156 C   0  0  0  0  0
    2.2168   -3.5723   -3.8518 N   0  0  0  0  0
    1.7011   -4.8486   -3.8930 N   0  0  0  0  0
    1.2630   -5.1075   -2.6761 C   0  0  0  0  0
    1.4919   -4.0683   -1.8050 O   0  0  0  0  0
    0.5613   -6.2997   -2.1456 C   0  0  0  0  0
    1.1898   -6.8255   -1.0586 F   0  0  0  0  0
   -0.7098   -6.0122   -1.7518 F   0  0  0  0  0
    0.4627   -7.3057   -3.0558 F   0  0  0  0  0
    1.0673    0.9073    0.6104 H   0  0  0  0  0
    0.7548   -0.8143    0.8291 H   0  0  0  0  0
    0.5977   -0.0825   -0.7741 H   0  0  0  0  0
    3.1998   -0.3892    0.8424 H   0  0  0  0  0
    2.2303   -2.5282   -0.0395 H   0  0  0  0  0
    3.8556   -2.1548   -0.6211 H   0  0  0  0  0
    4.1288   -1.2472   -3.0197 H   0  0  0  0  0
    2.6631   -1.0225   -3.9905 H   0  0  0  0  0
    3.5518    1.0904   -3.0962 H   0  0  0  0  0
    1.8743    0.7904   -2.5996 H   0  0  0  0  0
    3.3441    4.8964   -1.7909 H   0  0  0  0  0
    3.7860    3.5173    2.2225 H   0  0  0  0  0
    1.8739    6.4633   -0.0017 H   0  0  0  0  0
    3.3823    6.8375   -0.9009 H   0  0  0  0  0
    1.2824   11.0001    0.9595 H   0  0  0  0  0
    5.2719   10.1163    2.3643 H   0  0  0  0  0
    5.0694    7.8199    1.4908 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 24  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 22 23  3  0  0  0
 25 29  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3357999

>  <PubChem CID>
118722575

>  <Formula>
C20H17F4N7O2

>  <Molecular Weight>
463.397000

>  <IUPAC Name>
3-fluoro-4-[[2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]benzonitrile

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=C(C=C3)C#N)F)C4=NN=C(O4)C(F)(F)F

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=C(C=C3)C#N)F)C4=NN=C(O4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H17F4N7O2/c1-12-10-30(19-29-28-17(33-19)20(22,23)24)4-5-31(12)18-26-8-15(9-27-18)32-11-14-3-2-13(7-25)6-16(14)21/h2-3,6,8-9,12H,4-5,10-11H2,1H3/t12-/m1/s1

>  <InChI Key>
DJPAKBMZZYZGIM-GFCCVEGCSA-N

