
 CHEMBL3326672

 57 59  0  0  0  0  0  0  0  0999 V2000
    3.6528    4.6179    4.1851 C   0  0  0  0  0
    3.3204    5.3555    2.9196 C   0  0  0  0  0
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    1.1869    4.2725    2.8213 O   0  0  0  0  0
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   -7.7993   -4.4641    1.1952 C   0  0  0  0  0
   -0.4689    2.3282    3.8407 F   0  0  0  0  0
    3.5730    3.5374    4.0408 H   0  0  0  0  0
    2.9763    4.9316    4.9872 H   0  0  0  0  0
    4.6753    4.8445    4.5073 H   0  0  0  0  0
    0.7799    6.0783    0.7845 H   0  0  0  0  0
    2.5285    7.5595   -0.1231 H   0  0  0  0  0
    6.2110    8.2387    2.8694 H   0  0  0  0  0
    7.3644    8.5677    1.5484 H   0  0  0  0  0
    6.9436    6.8792    1.9409 H   0  0  0  0  0
   -0.4848    3.3203   -1.1831 H   0  0  0  0  0
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   -7.4195   -3.8955    0.3402 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  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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 12 13  1  0  0  0
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 19 20  1  0  0  0
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 21 22  1  0  0  0
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 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3326672

>  <PubChem CID>
118711780

>  <Formula>
C20H25FN4O5S2

>  <Molecular Weight>
484.561000

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

>  <XlogP>
3.2

>  <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)SC(C)C)F

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

>  <InChI Std. ID>
InChI=1S/C20H25FN4O5S2/c1-12(2)31-20(26)25-9-7-14(8-10-25)29-18-17(21)19(23-11-22-18)30-15-5-6-16(24-13(15)3)32(4,27)28/h5-6,11-12,14H,7-10H2,1-4H3

>  <InChI Key>
DHWFLNNSKHQRKL-UHFFFAOYSA-N

