
 CHEMBL3358006

 58 61  0  0  0  0  0  0  0  0999 V2000
    3.5756    0.3725   -2.9062 C   0  0  0  0  0
    2.3490    0.6797   -2.0354 C   0  0  0  0  0
    1.2621   -0.4172   -2.2284 C   0  0  0  0  0
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    3.4580    1.9031   -0.2343 C   0  0  0  0  0
    3.4014    3.0207   -0.9765 N   0  0  0  0  0
    4.1580    4.0729   -0.5854 C   0  0  0  0  0
    4.9802    4.0722    0.5167 C   0  0  0  0  0
    4.9537    2.8947    1.2219 C   0  0  0  0  0
    4.2155    1.8202    0.8724 N   0  0  0  0  0
    5.7091    5.1891    0.7804 O   0  0  0  0  0
    6.5725    5.1118    1.9165 C   0  0  0  0  0
    7.3349    6.3996    2.0481 C   0  0  0  0  0
    6.8640    7.4157    2.8799 C   0  0  0  0  0
    7.5696    8.6050    3.0422 C   0  0  0  0  0
    8.7751    8.8083    2.3578 C   0  0  0  0  0
    9.2487    7.7961    1.5103 C   0  0  0  0  0
    8.5319    6.6057    1.3508 C   0  0  0  0  0
    9.5547   10.0832    2.5428 C   0  0  0  0  0
   10.6937    9.8968    3.9112 S   0  0  0  0  0
    9.9362    9.7530    5.1394 O   0  0  0  0  0
   11.7184    8.9360    3.5464 O   0  0  0  0  0
   11.4738   11.4897    3.9669 C   0  0  0  0  0
    5.7188    7.2481    3.5564 F   0  0  0  0  0
    0.9031   -2.7762   -1.9155 C   0  0  0  0  0
    0.0947   -2.9404   -2.9349 N   0  0  0  0  0
   -0.3564   -4.2399   -2.7703 C   0  0  0  0  0
    0.1575   -4.8629   -1.6954 N   0  0  0  0  0
    0.9946   -3.9005   -1.1366 O   0  0  0  0  0
   -1.3383   -4.9024   -3.6868 C   0  0  0  0  0
   -0.8469   -6.0485   -4.2347 F   0  0  0  0  0
   -2.4918   -5.2429   -3.0477 F   0  0  0  0  0
   -1.7036   -4.1081   -4.7317 F   0  0  0  0  0
    4.3363    1.1549   -2.8203 H   0  0  0  0  0
    3.2895    0.3084   -3.9616 H   0  0  0  0  0
    4.0478   -0.5761   -2.6312 H   0  0  0  0  0
    1.9018    1.6175   -2.3907 H   0  0  0  0  0
    1.1008   -0.5692   -3.3033 H   0  0  0  0  0
    0.3154   -0.0596   -1.8018 H   0  0  0  0  0
    1.0642   -1.2627    0.4166 H   0  0  0  0  0
    2.3521   -2.4713    0.2807 H   0  0  0  0  0
    3.1250   -0.3105    1.1672 H   0  0  0  0  0
    4.0169   -0.8231   -0.2755 H   0  0  0  0  0
    4.0797    4.9519   -1.2190 H   0  0  0  0  0
    5.5344    2.7367    2.1237 H   0  0  0  0  0
    7.2899    4.2894    1.7953 H   0  0  0  0  0
    5.9903    4.9317    2.8292 H   0  0  0  0  0
    7.1731    9.3549    3.7220 H   0  0  0  0  0
   10.1911    7.9172    0.9776 H   0  0  0  0  0
    8.9233    5.8341    0.6905 H   0  0  0  0  0
    8.8879   10.9218    2.7664 H   0  0  0  0  0
   10.1353   10.3242    1.6475 H   0  0  0  0  0
   11.9941   11.6607    3.0226 H   0  0  0  0  0
   12.1877   11.4926    4.7931 H   0  0  0  0  0
   10.7097   12.2516    4.1315 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
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  6 46  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
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 33 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3358006

>  <PubChem CID>
71722055

>  <Formula>
C21H22F4N6O4S

>  <Molecular Weight>
530.499000

>  <IUPAC Name>
5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=C(C=C3)CS(=O)(=O)C)F)C4=NC(=NO4)C(F)(F)F

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=C(C=C3)CS(=O)(=O)C)F)C4=NC(=NO4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H22F4N6O4S/c1-13-10-30(20-28-18(29-35-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)34-11-15-4-3-14(7-17(15)22)12-36(2,32)33/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-/m1/s1

>  <InChI Key>
HXNOCBIFNWVJLT-CYBMUJFWSA-N

