
 CHEMBL3326675

 58 61  0  0  0  0  0  0  0  0999 V2000
    4.3435    2.0120   -0.3066 C   0  0  0  0  0
    4.0706    3.2769    0.4545 C   0  0  0  0  0
    2.9696    3.3827    1.3139 C   0  0  0  0  0
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    4.9519    4.2954    0.2638 N   0  0  0  0  0
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    5.2000    8.0210    1.0101 O   0  0  0  0  0
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    2.1380    2.2968    1.4792 O   0  0  0  0  0
    0.7596    2.5116    1.4327 C   0  0  0  0  0
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    0.2843    3.6942    0.9797 N   0  0  0  0  0
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   -4.0745   -0.5867    1.1339 C   0  0  0  0  0
   -4.5035   -1.3848    2.3549 C   0  0  0  0  0
   -5.4135   -0.6481    3.2244 N   0  0  0  0  0
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   -6.3411   -1.4197    3.9290 C   0  0  0  0  0
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   -7.4896   -2.2593    7.6859 C   0  0  0  0  0
   -7.3028   -3.2548    6.5797 C   0  0  0  0  0
   -5.0712   -1.9522    6.8344 C   0  0  0  0  0
    0.4391    0.2979    2.2473 F   0  0  0  0  0
    3.4721    1.7256   -0.9034 H   0  0  0  0  0
    4.5938    1.2017    0.3846 H   0  0  0  0  0
    5.1878    2.1461   -0.9915 H   0  0  0  0  0
    1.9816    4.6795    2.7413 H   0  0  0  0  0
    3.5012    6.5904    2.3205 H   0  0  0  0  0
    6.7755    6.4644    2.7206 H   0  0  0  0  0
    7.9087    7.2478    1.5854 H   0  0  0  0  0
    7.6079    5.4882    1.4612 H   0  0  0  0  0
   -1.4437    4.7842    0.6446 H   0  0  0  0  0
   -3.4959    1.3511    0.5290 H   0  0  0  0  0
   -3.2929   -1.1450    0.6053 H   0  0  0  0  0
   -4.9314   -0.4942    0.4551 H   0  0  0  0  0
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   -3.6336   -1.6606    2.9631 H   0  0  0  0  0
   -5.7565    1.2288    4.1420 H   0  0  0  0  0
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   -4.4845   -2.1373    5.9282 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
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 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3326675

>  <PubChem CID>
118711783

>  <Formula>
C21H25FN4O5S2

>  <Molecular Weight>
496.572000

>  <IUPAC Name>
S-(1-methylcyclopropyl) 4-[5-fluoro-6-(2-methyl-6-methylsulfonylpyridin-3-yl)oxypyrimidin-4-yl]oxypiperidine-1-carbothioate

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)SC4(CC4)C)F

>  <Isomeric SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)SC4(CC4)C)F

>  <InChI Std. ID>
InChI=1S/C21H25FN4O5S2/c1-13-15(4-5-16(25-13)33(3,28)29)31-19-17(22)18(23-12-24-19)30-14-6-10-26(11-7-14)20(27)32-21(2)8-9-21/h4-5,12,14H,6-11H2,1-3H3

>  <InChI Key>
PMXPFGAJPBGCFN-UHFFFAOYSA-N

