
 CHEMBL3326678

 58 61  0  0  0  0  0  0  0  0999 V2000
    4.5430    3.3947    2.5915 C   0  0  0  0  0
    3.6074    4.4400    3.1233 C   0  0  0  0  0
    2.2457    4.1651    3.3019 C   0  0  0  0  0
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    3.3121    6.5886    3.9169 C   0  0  0  0  0
    4.1574    5.6494    3.4170 N   0  0  0  0  0
    4.0436    8.1732    4.2558 S   0  0  0  0  0
    3.4587    9.1214    3.3240 O   0  0  0  0  0
    3.9448    8.3860    5.6902 O   0  0  0  0  0
    5.7611    8.0043    3.8534 C   0  0  0  0  0
    1.7624    2.9127    2.9916 O   0  0  0  0  0
    0.6071    2.8492    2.2136 C   0  0  0  0  0
   -0.1238    1.6811    2.2563 C   0  0  0  0  0
   -1.2666    1.6688    1.4901 C   0  0  0  0  0
   -1.6531    2.7090    0.7191 N   0  0  0  0  0
   -0.8569    3.7855    0.7392 C   0  0  0  0  0
    0.2708    3.9118    1.4460 N   0  0  0  0  0
   -2.0514    0.5245    1.5222 O   0  0  0  0  0
   -3.2836    0.6153    0.7822 C   0  0  0  0  0
   -3.0727    0.1769   -0.6707 C   0  0  0  0  0
   -2.7996   -1.3209   -0.7920 C   0  0  0  0  0
   -3.8334   -2.1094   -0.1209 N   0  0  0  0  0
   -4.0573   -1.7534    1.2821 C   0  0  0  0  0
   -4.3344   -0.2673    1.4613 C   0  0  0  0  0
   -4.1799   -3.3774   -0.6001 C   0  0  0  0  0
   -5.5410   -4.2399   -0.1395 S   0  0  0  0  0
   -3.2979   -3.8490   -1.5375 O   0  0  0  0  0
   -3.2642   -5.2183   -2.0043 C   0  0  0  0  0
   -4.2163   -5.6085   -3.1074 C   0  0  0  0  0
   -2.7745   -5.3560   -3.4287 C   0  0  0  0  0
   -2.7330   -6.2177   -1.0193 C   0  0  0  0  0
    0.2483    0.6367    3.0098 F   0  0  0  0  0
    4.2465    3.0925    1.5824 H   0  0  0  0  0
    4.5469    2.5178    3.2482 H   0  0  0  0  0
    5.5677    3.7794    2.5427 H   0  0  0  0  0
    0.3778    4.9615    4.0588 H   0  0  0  0  0
    1.3516    7.1915    4.5831 H   0  0  0  0  0
    6.2051    7.2296    4.4801 H   0  0  0  0  0
    6.2475    8.9620    4.0558 H   0  0  0  0  0
    5.8611    7.7616    2.7938 H   0  0  0  0  0
   -1.1582    4.6321    0.1326 H   0  0  0  0  0
   -3.6872    1.6352    0.8148 H   0  0  0  0  0
   -2.2388    0.7231   -1.1243 H   0  0  0  0  0
   -3.9753    0.4219   -1.2441 H   0  0  0  0  0
   -2.7616   -1.5786   -1.8570 H   0  0  0  0  0
   -1.8329   -1.5864   -0.3508 H   0  0  0  0  0
   -4.8834   -2.3225    1.7162 H   0  0  0  0  0
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   -4.3786   -0.0439    2.5331 H   0  0  0  0  0
   -4.9411   -4.8767   -3.4448 H   0  0  0  0  0
   -4.5780   -6.6294   -3.1338 H   0  0  0  0  0
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   -2.5214   -4.4518   -3.9700 H   0  0  0  0  0
   -2.7816   -7.2393   -1.4149 H   0  0  0  0  0
   -3.2931   -6.2080   -0.0806 H   0  0  0  0  0
   -1.6865   -5.9963   -0.7851 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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 15 16  2  0  0  0
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 32 56  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3326678

>  <PubChem CID>
118711786

>  <Formula>
C21H25FN4O5S2

>  <Molecular Weight>
496.572000

>  <IUPAC Name>
O-(1-methylcyclopropyl) 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)OC4(CC4)C)F

>  <Isomeric SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=S)OC4(CC4)C)F

>  <InChI Std. ID>
InChI=1S/C21H25FN4O5S2/c1-13-15(4-5-16(25-13)33(3,27)28)30-19-17(22)18(23-12-24-19)29-14-6-10-26(11-7-14)20(32)31-21(2)8-9-21/h4-5,12,14H,6-11H2,1-3H3

>  <InChI Key>
JZQFBLJEGDTXMG-UHFFFAOYSA-N

