
 CHEMBL3326673

 60 62  0  0  0  0  0  0  0  0999 V2000
    1.0636    7.6651    0.7578 C   0  0  0  0  0
    2.1263    6.7029    1.2044 C   0  0  0  0  0
    2.0121    5.3306    0.9442 C   0  0  0  0  0
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    5.5532    7.1034    3.0737 S   0  0  0  0  0
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    6.7216    6.8668    2.2430 O   0  0  0  0  0
    5.2450    8.8465    3.0888 C   0  0  0  0  0
    0.9228    4.8753    0.2375 O   0  0  0  0  0
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   -0.2056    2.1874    2.2892 C   0  0  0  0  0
    0.4213    3.3234    1.9566 N   0  0  0  0  0
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   -4.0730    0.9543   -1.4089 C   0  0  0  0  0
   -3.9776   -0.2927   -2.2874 C   0  0  0  0  0
   -4.0892   -1.5260   -1.5028 N   0  0  0  0  0
   -3.1584   -1.6186   -0.3831 C   0  0  0  0  0
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   -6.3102   -4.3215   -3.6361 C   0  0  0  0  0
   -5.1239   -5.1699   -4.1120 C   0  0  0  0  0
   -7.0225   -4.9712   -2.4417 C   0  0  0  0  0
   -7.3262   -4.2231   -4.7929 C   0  0  0  0  0
   -0.5362    3.4098   -1.5440 F   0  0  0  0  0
    0.1016    7.4110    1.2127 H   0  0  0  0  0
    0.9679    7.6462   -0.3323 H   0  0  0  0  0
    1.3174    8.6884    1.0549 H   0  0  0  0  0
    3.0324    3.4234    1.1091 H   0  0  0  0  0
    4.9782    4.3790    2.3226 H   0  0  0  0  0
    5.1747    9.2091    2.0617 H   0  0  0  0  0
    6.0866    9.3309    3.5902 H   0  0  0  0  0
    4.3259    9.0466    3.6425 H   0  0  0  0  0
   -0.1071    1.8504    3.3163 H   0  0  0  0  0
   -3.4142    1.7381    0.4629 H   0  0  0  0  0
   -3.8559    1.8359   -2.0240 H   0  0  0  0  0
   -5.1038    1.0496   -1.0458 H   0  0  0  0  0
   -4.7432   -0.2257   -3.0624 H   0  0  0  0  0
   -3.0097   -0.3287   -2.8023 H   0  0  0  0  0
   -3.3402   -2.5275    0.2004 H   0  0  0  0  0
   -2.1457   -1.6958   -0.7960 H   0  0  0  0  0
   -4.2728   -0.4372    1.0196 H   0  0  0  0  0
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   -8.2100   -3.6377   -4.5104 H   0  0  0  0  0
   -7.6822   -5.2193   -5.0835 H   0  0  0  0  0
   -6.8865   -3.7672   -5.6882 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
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 12 13  1  0  0  0
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 15 16  2  0  0  0
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 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3326673

>  <PubChem CID>
118711781

>  <Formula>
C21H27FN4O5S2

>  <Molecular Weight>
498.588000

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

>  <XlogP>
3.4

>  <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)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)C)F

>  <InChI Std. ID>
InChI=1S/C21H27FN4O5S2/c1-13-15(6-7-16(25-13)33(5,28)29)31-19-17(22)18(23-12-24-19)30-14-8-10-26(11-9-14)20(27)32-21(2,3)4/h6-7,12,14H,8-11H2,1-5H3

>  <InChI Key>
CFNBQAHYEWRUHT-UHFFFAOYSA-N

