
 CHEMBL1951012

 59 61  0  0  0  0  0  0  0  0999 V2000
    0.9528   -0.3202    1.7579 C   0  0  0  0  0
    2.1523    0.0150    0.9257 C   0  0  0  0  0
    2.4306    1.2817    0.4182 C   0  0  0  0  0
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    3.1813   -5.8464    0.8798 N   0  0  0  0  0
    3.4429   -4.9972   -0.2747 C   0  0  0  0  0
    4.4013   -3.8673    0.0775 C   0  0  0  0  0
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    2.5197   -7.9177    1.6575 O   0  0  0  0  0
    3.3756   -7.7034   -0.4474 O   0  0  0  0  0
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    4.3419   -9.8969   -0.0225 C   0  0  0  0  0
    1.5526    2.3689    0.5381 N   0  0  0  0  0
    0.1609    2.4070    0.2996 C   0  0  0  0  0
   -0.6205    3.4043    0.9060 C   0  0  0  0  0
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   -4.8487    2.3508   -1.5971 C   0  0  0  0  0
   -0.0257    4.3681    1.6260 F   0  0  0  0  0
    1.2124   -1.0360    2.5453 H   0  0  0  0  0
    0.1654   -0.7608    1.1400 H   0  0  0  0  0
    0.5588    0.5558    2.2817 H   0  0  0  0  0
    5.3706    0.7689   -0.8977 H   0  0  0  0  0
    4.7593   -2.4228    1.6502 H   0  0  0  0  0
    3.0622   -3.4162    3.2505 H   0  0  0  0  0
    4.5008   -4.3823    2.8979 H   0  0  0  0  0
    2.6224   -5.8633    2.9069 H   0  0  0  0  0
    1.6653   -4.8277    1.8476 H   0  0  0  0  0
    3.8624   -5.5726   -1.1051 H   0  0  0  0  0
    2.4776   -4.6023   -0.6137 H   0  0  0  0  0
    5.3875   -4.2952    0.2948 H   0  0  0  0  0
    4.5093   -3.2220   -0.8005 H   0  0  0  0  0
    2.2341   -9.4454   -0.2627 H   0  0  0  0  0
    4.1313   -8.9922   -2.6262 H   0  0  0  0  0
    2.3894   -8.7598   -2.6426 H   0  0  0  0  0
    3.0549  -10.3938   -2.4229 H   0  0  0  0  0
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    4.2487  -10.9691   -0.2229 H   0  0  0  0  0
    4.3570   -9.7528    1.0623 H   0  0  0  0  0
    2.0153    3.2081    0.1956 H   0  0  0  0  0
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   -2.3629    0.6015   -1.1125 H   0  0  0  0  0
    0.0822    0.6866   -1.0152 H   0  0  0  0  0
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   -5.9385    2.3299   -1.6637 H   0  0  0  0  0
   -4.4333    1.4989   -2.1383 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
 11 40  1  0  0  0
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 12 15  1  0  0  0
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 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1951012

>  <PubChem CID>
57399342

>  <Formula>
C21H27FN4O5S

>  <Molecular Weight>
466.528000

>  <IUPAC Name>
propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(N=CN=C1OC2CCN(CC2)C(=O)OC(C)C)NC3=C(C=C(C=C3)S(=O)(=O)C)F

>  <Isomeric SMILES>
CC1=C(N=CN=C1OC2CCN(CC2)C(=O)OC(C)C)NC3=C(C=C(C=C3)S(=O)(=O)C)F

>  <InChI Std. ID>
InChI=1S/C21H27FN4O5S/c1-13(2)30-21(27)26-9-7-15(8-10-26)31-20-14(3)19(23-12-24-20)25-18-6-5-16(11-17(18)22)32(4,28)29/h5-6,11-13,15H,7-10H2,1-4H3,(H,23,24,25)

>  <InChI Key>
CETAULDFJQHIIO-UHFFFAOYSA-N

