
 CHEMBL3358001

 58 61  0  0  0  0  0  0  0  0999 V2000
    3.1685    0.3274   -2.8426 C   0  0  0  0  0
    2.0301    0.8875   -1.9814 C   0  0  0  0  0
    0.7401    0.0253   -2.1097 C   0  0  0  0  0
    0.8183   -1.2301   -1.3412 N   0  0  0  0  0
    1.1711   -1.0346    0.0715 C   0  0  0  0  0
    2.4913   -0.2458    0.2157 C   0  0  0  0  0
    2.4299    1.0006   -0.5603 N   0  0  0  0  0
    3.3356    1.9951   -0.2360 C   0  0  0  0  0
    3.3679    3.1074   -0.9875 N   0  0  0  0  0
    4.2346    4.0821   -0.6321 C   0  0  0  0  0
    5.0927    4.0049    0.4382 C   0  0  0  0  0
    4.9871    2.8332    1.1463 C   0  0  0  0  0
    4.1288    1.8342    0.8370 N   0  0  0  0  0
    5.9256    5.0541    0.6592 O   0  0  0  0  0
    6.7550    4.9757    1.8192 C   0  0  0  0  0
    7.5688    6.2367    1.9222 C   0  0  0  0  0
    6.9473    7.4508    2.2187 C   0  0  0  0  0
    7.6776    8.6313    2.3372 C   0  0  0  0  0
    9.0671    8.6216    2.1592 C   0  0  0  0  0
    9.6997    7.4047    1.8658 C   0  0  0  0  0
    8.9581    6.2246    1.7438 C   0  0  0  0  0
    9.8668    9.8897    2.2994 C   0  0  0  0  0
   10.3626   10.0997    4.0072 S   0  0  0  0  0
    9.1815   10.3394    4.8167 O   0  0  0  0  0
   11.3125    9.0592    4.3533 O   0  0  0  0  0
   11.2669   11.6260    3.9507 C   0  0  0  0  0
    5.6209    7.4923    2.4095 F   0  0  0  0  0
    1.1924   -2.3540   -1.9898 C   0  0  0  0  0
    1.3516   -2.5809   -3.2772 N   0  0  0  0  0
    1.6963   -3.9088   -3.4177 N   0  0  0  0  0
    1.7112   -4.4158   -2.2001 C   0  0  0  0  0
    1.4152   -3.4778   -1.2411 O   0  0  0  0  0
    1.9791   -5.7977   -1.7363 C   0  0  0  0  0
    2.9967   -5.8464   -0.8327 F   0  0  0  0  0
    0.8971   -6.3521   -1.1236 F   0  0  0  0  0
    2.3227   -6.6410   -2.7464 F   0  0  0  0  0
    4.0350    0.9970   -2.8356 H   0  0  0  0  0
    2.8465    0.2178   -3.8836 H   0  0  0  0  0
    3.5139   -0.6494   -2.4908 H   0  0  0  0  0
    1.7641    1.8759   -2.3790 H   0  0  0  0  0
    0.4946   -0.1517   -3.1645 H   0  0  0  0  0
   -0.0990    0.6042   -1.7010 H   0  0  0  0  0
    0.3633   -0.4625    0.5461 H   0  0  0  0  0
    1.2376   -1.9794    0.6230 H   0  0  0  0  0
    2.6290   -0.0475    1.2856 H   0  0  0  0  0
    3.3350   -0.8593   -0.1232 H   0  0  0  0  0
    4.2126    4.9655   -1.2638 H   0  0  0  0  0
    5.5962    2.6205    2.0175 H   0  0  0  0  0
    7.4249    4.1107    1.7359 H   0  0  0  0  0
    6.1489    4.8689    2.7280 H   0  0  0  0  0
    7.1471    9.5470    2.5858 H   0  0  0  0  0
   10.7814    7.3602    1.7442 H   0  0  0  0  0
    9.4786    5.2957    1.5191 H   0  0  0  0  0
    9.2758   10.7624    2.0055 H   0  0  0  0  0
   10.7720    9.8551    1.6851 H   0  0  0  0  0
   12.1160   11.5086    3.2750 H   0  0  0  0  0
   11.6205   11.8508    4.9592 H   0  0  0  0  0
   10.6018   12.4185    3.6031 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
  6 45  1  0  0  0
  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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 12 48  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3358001

>  <PubChem CID>
118722577

>  <Formula>
C21H22F4N6O4S

>  <Molecular Weight>
530.499000

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

>  <XlogP>
2.5

>  <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=NN=C(O4)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=NN=C(O4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H22F4N6O4S/c1-13-10-30(20-29-28-18(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>
IXIWGIOCETWRTM-CYBMUJFWSA-N

