
 CHEMBL3326676

 58 61  0  0  0  0  0  0  0  0999 V2000
    3.3170    2.8205   -2.2089 C   0  0  0  0  0
    3.5470    3.6016   -0.9475 C   0  0  0  0  0
    2.7721    3.3672    0.1963 C   0  0  0  0  0
    3.0704    4.0794    1.3650 C   0  0  0  0  0
    4.0833    5.0309    1.3519 C   0  0  0  0  0
    4.7740    5.2087    0.1688 C   0  0  0  0  0
    4.5507    4.5200   -0.9832 N   0  0  0  0  0
    6.0952    6.3972    0.1007 S   0  0  0  0  0
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    7.1055    5.9594    1.0499 O   0  0  0  0  0
    6.7859    6.2585   -1.5235 C   0  0  0  0  0
    1.8129    2.3816    0.1641 O   0  0  0  0  0
    0.5722    2.6555    0.7347 C   0  0  0  0  0
   -0.1993    1.5768    1.1075 C   0  0  0  0  0
   -1.4387    1.8902    1.6180 C   0  0  0  0  0
   -1.8804    3.1525    1.7862 N   0  0  0  0  0
   -1.0470    4.1228    1.3878 C   0  0  0  0  0
    0.1641    3.9406    0.8460 N   0  0  0  0  0
   -2.2647    0.8654    2.0388 O   0  0  0  0  0
   -3.5843    0.9831    1.4776 C   0  0  0  0  0
   -4.1095   -0.4282    1.1937 C   0  0  0  0  0
   -4.4599   -1.1946    2.4661 C   0  0  0  0  0
   -5.3195   -0.4323    3.3681 N   0  0  0  0  0
   -4.8484    0.9184    3.6799 C   0  0  0  0  0
   -4.5476    1.7137    2.4162 C   0  0  0  0  0
   -6.2346   -1.1612    4.1342 C   0  0  0  0  0
   -6.5228   -2.3306    3.9007 O   0  0  0  0  0
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   -8.0054   -1.6658    6.1727 C   0  0  0  0  0
   -7.1963   -2.7652    6.9044 C   0  0  0  0  0
   -8.3136   -2.7639    7.9701 C   0  0  0  0  0
   -8.5885   -1.3005    7.5632 C   0  0  0  0  0
    0.2166    0.3130    0.9588 F   0  0  0  0  0
    2.2912    2.9557   -2.5618 H   0  0  0  0  0
    3.5065    1.7562   -2.0359 H   0  0  0  0  0
    3.9936    3.1576   -3.0016 H   0  0  0  0  0
    2.5176    3.9028    2.2836 H   0  0  0  0  0
    4.3260    5.6094    2.2385 H   0  0  0  0  0
    7.1647    5.2451   -1.6701 H   0  0  0  0  0
    7.6108    6.9710   -1.5987 H   0  0  0  0  0
    6.0219    6.5054   -2.2634 H   0  0  0  0  0
   -1.3817    5.1465    1.5177 H   0  0  0  0  0
   -3.5382    1.5104    0.5141 H   0  0  0  0  0
   -3.3625   -1.0019    0.6325 H   0  0  0  0  0
   -5.0072   -0.3524    0.5680 H   0  0  0  0  0
   -4.9346   -2.1415    2.1862 H   0  0  0  0  0
   -3.5517   -1.4479    3.0261 H   0  0  0  0  0
   -5.5909    1.4802    4.2516 H   0  0  0  0  0
   -3.9550    0.8200    4.3079 H   0  0  0  0  0
   -5.4871    1.8948    1.8784 H   0  0  0  0  0
   -4.1546    2.6912    2.7114 H   0  0  0  0  0
   -8.7623   -2.0542    5.4803 H   0  0  0  0  0
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   -9.1405   -3.4477    7.7458 H   0  0  0  0  0
   -7.9893   -2.9211    9.0015 H   0  0  0  0  0
   -9.6406   -1.0025    7.5750 H   0  0  0  0  0
   -8.0117   -0.5780    8.1537 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
 11 40  1  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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 32 57  1  0  0  0
 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3326676

>  <PubChem CID>
118711784

>  <Formula>
C21H25FN4O5S2

>  <Molecular Weight>
496.572000

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

>  <XlogP>
3.3

>  <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)SC4CCC4)F

>  <Isomeric SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)SC4CCC4)F

>  <InChI Std. ID>
InChI=1S/C21H25FN4O5S2/c1-13-16(6-7-17(25-13)33(2,28)29)31-20-18(22)19(23-12-24-20)30-14-8-10-26(11-9-14)21(27)32-15-4-3-5-15/h6-7,12,14-15H,3-5,8-11H2,1-2H3

>  <InChI Key>
ITAGQYIEAGLAHJ-UHFFFAOYSA-N

