
 CHEMBL3358007

 57 60  0  0  0  0  0  0  0  0999 V2000
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    0.3394   -3.1988   -0.2678 H   0  0  0  0  0
    2.4390   -3.3673   -1.8342 H   0  0  0  0  0
    2.2297   -2.8718   -3.5217 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3358007

>  <PubChem CID>
118722582

>  <Formula>
C21H22F4N6O3S

>  <Molecular Weight>
514.500000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
14

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

>  <InChI Std. ID>
InChI=1S/C21H22F4N6O3S/c1-13-10-30(20-28-18(29-34-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)33-11-15-4-3-14(7-17(15)22)12-35(2)32/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-,35?/m1/s1

>  <InChI Key>
CMPJIODIHHCIRU-AUJFFYSJSA-N

