
 CHEMBL3358012

 61 64  0  0  0  0  0  0  0  0999 V2000
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    6.9602    3.2762    2.8187 C   0  0  0  0  0
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    3.2134   -2.1274    0.0651 H   0  0  0  0  0
    3.9677   -0.5320    0.0463 H   0  0  0  0  0
    3.5361    1.0167   -1.8692 H   0  0  0  0  0
    2.5071    0.4817   -3.1999 H   0  0  0  0  0
    1.1932    2.0256   -1.7321 H   0  0  0  0  0
    0.5163    0.4234   -1.7145 H   0  0  0  0  0
    3.4789    4.8531   -0.0696 H   0  0  0  0  0
    3.8500    2.4754    3.4523 H   0  0  0  0  0
    4.3831    4.4277    4.2788 H   0  0  0  0  0
    5.1886    5.9287    3.8691 H   0  0  0  0  0
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    1.3832   -4.9768   -4.1758 H   0  0  0  0  0
    2.9900   -4.2312   -4.3882 H   0  0  0  0  0
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  1 38  1  0  0  0
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  7  8  1  0  0  0
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  8  9  2  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3358012

>  <PubChem CID>
58190324

>  <Formula>
C22H24F4N4O6S

>  <Molecular Weight>
548.510000

>  <IUPAC Name>
[3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=C(C=C3)S(=O)(=O)C)F)C(=O)OC4(COC4)C(F)(F)F

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=C(C=C3)S(=O)(=O)C)F)C(=O)OC4(COC4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H24F4N4O6S/c1-14-10-29(20(31)36-21(12-34-13-21)22(24,25)26)5-6-30(14)19-27-8-16(9-28-19)35-11-15-3-4-17(7-18(15)23)37(2,32)33/h3-4,7-9,14H,5-6,10-13H2,1-2H3/t14-/m1/s1

>  <InChI Key>
GHPSDAPCCXIXEV-CQSZACIVSA-N

