
 CHEMBL3326677

 57 59  0  0  0  0  0  0  0  0999 V2000
    3.7658    4.7041   -0.4447 C   0  0  0  0  0
    3.2074    5.3866    0.7702 C   0  0  0  0  0
    2.2238    4.7730    1.5583 C   0  0  0  0  0
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    3.2232    7.2322    2.1615 C   0  0  0  0  0
    3.7126    6.6206    1.0518 N   0  0  0  0  0
    3.8640    8.8582    2.4947 S   0  0  0  0  0
    2.7649    9.7923    2.3034 O   0  0  0  0  0
    4.5626    8.7867    3.7655 O   0  0  0  0  0
    5.0629    9.1706    1.2329 C   0  0  0  0  0
    1.7415    3.5297    1.2033 O   0  0  0  0  0
    0.3585    3.3482    1.2402 C   0  0  0  0  0
   -0.1230    2.0532    1.2956 C   0  0  0  0  0
   -1.4957    1.9339    1.3413 C   0  0  0  0  0
   -2.3287    2.9973    1.3611 N   0  0  0  0  0
   -1.7556    4.2032    1.2802 C   0  0  0  0  0
   -0.4440    4.4366    1.1996 N   0  0  0  0  0
   -2.0484    0.6598    1.3944 O   0  0  0  0  0
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   -3.7571   -0.6827    0.3078 C   0  0  0  0  0
   -3.8528   -1.8971    1.2232 C   0  0  0  0  0
   -4.7382   -1.6487    2.3614 N   0  0  0  0  0
   -4.3627   -0.4795    3.1603 C   0  0  0  0  0
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   -7.1379   -4.3743    1.7545 C   0  0  0  0  0
   -7.8692   -4.1152    0.4430 C   0  0  0  0  0
   -6.6439   -5.8119    1.8335 C   0  0  0  0  0
    0.6933    0.9916    1.2998 F   0  0  0  0  0
    2.9819    4.5520   -1.1925 H   0  0  0  0  0
    4.2045    3.7407   -0.1724 H   0  0  0  0  0
    4.5553    5.3128   -0.9006 H   0  0  0  0  0
    1.0745    4.9633    3.3870 H   0  0  0  0  0
    1.9546    7.2276    3.9055 H   0  0  0  0  0
    5.8473    8.4127    1.2825 H   0  0  0  0  0
    5.4972   10.1567    1.4208 H   0  0  0  0  0
    4.5742    9.1696    0.2549 H   0  0  0  0  0
   -2.4137    5.0651    1.2847 H   0  0  0  0  0
   -3.6825    1.4230    0.3355 H   0  0  0  0  0
   -2.9912   -0.8706   -0.4539 H   0  0  0  0  0
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   -5.0655   -0.3076    3.9793 H   0  0  0  0  0
   -3.3822   -0.6808    3.6057 H   0  0  0  0  0
   -5.3517    1.0082    1.9720 H   0  0  0  0  0
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   -6.1082   -5.9831    2.7730 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
 11 38  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 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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 23 24  1  0  0  0
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 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3326677

>  <PubChem CID>
118711785

>  <Formula>
C20H25FN4O5S2

>  <Molecular Weight>
484.561000

>  <IUPAC Name>
O-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(=S)OC(C)C)F

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

>  <InChI Std. ID>
InChI=1S/C20H25FN4O5S2/c1-12(2)28-20(31)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(4,26)27/h5-6,11-12,14H,7-10H2,1-4H3

>  <InChI Key>
OMCGCBFQMOQYFM-UHFFFAOYSA-N

