
 CHEMBL3325850

 57 59  0  0  0  0  0  0  0  0999 V2000
    4.5327    4.1810    3.6114 C   0  0  0  0  0
    3.5371    5.2925    3.4432 C   0  0  0  0  0
    2.2014    5.0268    3.1108 C   0  0  0  0  0
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    1.7761    7.4028    3.1826 C   0  0  0  0  0
    3.1229    7.5638    3.4526 C   0  0  0  0  0
    4.0190    6.5549    3.6011 N   0  0  0  0  0
    3.7830    9.2046    3.6260 S   0  0  0  0  0
    3.6864    9.8402    2.3235 O   0  0  0  0  0
    3.1448    9.7977    4.7886 O   0  0  0  0  0
    5.5013    8.9918    4.0006 C   0  0  0  0  0
    1.8079    3.7145    2.9675 O   0  0  0  0  0
    0.8461    3.4195    2.0074 C   0  0  0  0  0
    0.0143    2.3530    2.2583 C   0  0  0  0  0
   -0.9688    2.1395    1.3193 C   0  0  0  0  0
   -1.0902    2.8653    0.1886 N   0  0  0  0  0
   -0.1948    3.8491    0.0260 C   0  0  0  0  0
    0.7810    4.1713    0.8845 N   0  0  0  0  0
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   -3.1762    1.3191    1.0640 C   0  0  0  0  0
   -3.7055    0.0321    0.4287 C   0  0  0  0  0
   -3.9022   -1.0790    1.4510 C   0  0  0  0  0
   -4.6824   -0.6298    2.6007 N   0  0  0  0  0
   -4.2244    0.5894    3.2513 C   0  0  0  0  0
   -4.0528    1.7289    2.2511 C   0  0  0  0  0
   -5.4471   -1.5180    3.3411 C   0  0  0  0  0
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   -6.4552   -3.6741    3.3773 C   0  0  0  0  0
   -7.1326   -4.5569    2.3355 C   0  0  0  0  0
   -5.5084   -4.4825    4.2613 C   0  0  0  0  0
   -4.6086   -5.1469    3.4815 F   0  0  0  0  0
    0.1215    1.6077    3.3666 F   0  0  0  0  0
    4.8696    3.8276    2.6327 H   0  0  0  0  0
    4.1013    3.3450    4.1708 H   0  0  0  0  0
    5.4054    4.5322    4.1727 H   0  0  0  0  0
    0.2544    5.9453    2.8231 H   0  0  0  0  0
    1.1130    8.2564    3.0906 H   0  0  0  0  0
    5.6003    8.4290    4.9302 H   0  0  0  0  0
    5.9412    9.9843    4.1247 H   0  0  0  0  0
    5.9902    8.4766    3.1719 H   0  0  0  0  0
   -0.2743    4.4448   -0.8776 H   0  0  0  0  0
   -3.2315    2.1042    0.3013 H   0  0  0  0  0
   -3.0136   -0.3180   -0.3462 H   0  0  0  0  0
   -4.6665    0.2443   -0.0564 H   0  0  0  0  0
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   -2.9393   -1.4348    1.8335 H   0  0  0  0  0
   -4.9361    0.8966    4.0265 H   0  0  0  0  0
   -3.2772    0.3621    3.7537 H   0  0  0  0  0
   -5.0394    2.0308    1.8779 H   0  0  0  0  0
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   -4.9363   -3.8427    4.9382 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
 11 39  1  0  0  0
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 11 41  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
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 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  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>
CHEMBL3325850

>  <PubChem CID>
118711217

>  <Formula>
C20H24F2N4O6S

>  <Molecular Weight>
486.491000

>  <IUPAC Name>
[(2R)-1-fluoropropan-2-yl] 4-[5-fluoro-6-(2-methyl-6-methylsulfonylpyridin-3-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

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

>  <Isomeric SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)O[C@H](C)CF)F

>  <InChI Std. ID>
InChI=1S/C20H24F2N4O6S/c1-12(10-21)30-20(27)26-8-6-14(7-9-26)31-18-17(22)19(24-11-23-18)32-15-4-5-16(25-13(15)2)33(3,28)29/h4-5,11-12,14H,6-10H2,1-3H3/t12-/m1/s1

>  <InChI Key>
BKEOSKPDNQWDSX-GFCCVEGCSA-N

