
 CHEMBL3326674

 55 58  0  0  0  0  0  0  0  0999 V2000
    4.3272   -0.2690   -0.4931 C   0  0  0  0  0
    4.5455    0.9495    0.3563 C   0  0  0  0  0
    3.4978    1.5068    1.1019 C   0  0  0  0  0
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    5.8082    1.4587    0.3661 N   0  0  0  0  0
    7.6588    3.2162    1.1292 S   0  0  0  0  0
    7.5808    4.5098    0.4743 O   0  0  0  0  0
    8.1839    3.1011    2.4797 O   0  0  0  0  0
    8.6015    2.1366    0.0896 C   0  0  0  0  0
    2.2463    0.9293    1.0423 O   0  0  0  0  0
    1.1513    1.7881    0.9785 C   0  0  0  0  0
   -0.0461    1.3420    1.4961 C   0  0  0  0  0
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   -0.9530    3.4947    0.9533 N   0  0  0  0  0
    0.2421    3.8048    0.4356 C   0  0  0  0  0
    1.3127    3.0055    0.4109 N   0  0  0  0  0
   -2.3037    1.8625    1.9941 O   0  0  0  0  0
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   -4.6816    2.2006    1.6940 C   0  0  0  0  0
   -5.2270    1.4540    2.9038 C   0  0  0  0  0
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   -0.1828    0.1170    2.0217 F   0  0  0  0  0
    3.5482   -0.0846   -1.2386 H   0  0  0  0  0
    4.0392   -1.1191    0.1333 H   0  0  0  0  0
    5.2460   -0.5399   -1.0248 H   0  0  0  0  0
    3.0082    3.0311    2.5671 H   0  0  0  0  0
    5.2938    4.0002    2.5758 H   0  0  0  0  0
    8.5953    1.1313    0.5142 H   0  0  0  0  0
    9.6265    2.5141    0.0584 H   0  0  0  0  0
    8.1794    2.1437   -0.9168 H   0  0  0  0  0
    0.3530    4.7949    0.0058 H   0  0  0  0  0
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  -10.0600   -0.1818    6.5756 H   0  0  0  0  0
  -10.4928    0.7332    5.0666 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
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  1 35  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 36  1  0  0  0
  5  6  1  0  0  0
  5 37  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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M  END

>  <Chemical Name>
CHEMBL3326674

>  <PubChem CID>
118711782

>  <Formula>
C20H23FN4O5S2

>  <Molecular Weight>
482.545000

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

>  <XlogP>
2.9

>  <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)SC4CC4)F

>  <Isomeric SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)SC4CC4)F

>  <InChI Std. ID>
InChI=1S/C20H23FN4O5S2/c1-12-15(5-6-16(24-12)32(2,27)28)30-19-17(21)18(22-11-23-19)29-13-7-9-25(10-8-13)20(26)31-14-3-4-14/h5-6,11,13-14H,3-4,7-10H2,1-2H3

>  <InChI Key>
GSUTYUFKAGTCBT-UHFFFAOYSA-N

