
 CHEMBL1951025

 61 63  0  0  0  0  0  0  0  0999 V2000
    5.7794   -2.5917    0.8063 C   0  0  0  0  0
    5.1601   -3.4473   -0.2653 C   0  0  0  0  0
    6.0016   -4.1922   -1.1029 C   0  0  0  0  0
    5.4198   -4.9449   -2.1096 C   0  0  0  0  0
    4.0938   -5.0013   -2.3736 N   0  0  0  0  0
    3.3099   -4.2571   -1.5578 C   0  0  0  0  0
    3.7663   -3.4802   -0.4836 C   0  0  0  0  0
    2.9018   -2.7292    0.3553 N   0  0  0  0  0
    1.4950   -2.7109    0.3340 C   0  0  0  0  0
    0.7032   -3.8327    0.5537 C   0  0  0  0  0
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   -0.3570   -1.4154   -0.0001 C   0  0  0  0  0
    0.9742   -1.4945    0.0894 N   0  0  0  0  0
   -1.5051   -4.7214    0.4870 O   0  0  0  0  0
   -2.6655   -4.6262   -0.3625 C   0  0  0  0  0
   -2.9607   -6.0131   -0.9489 C   0  0  0  0  0
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   -4.4614   -5.0862    1.3873 C   0  0  0  0  0
   -3.8745   -4.0780    0.4054 C   0  0  0  0  0
   -5.8608   -7.1249    0.9853 C   0  0  0  0  0
   -6.0351   -8.2525    0.5369 O   0  0  0  0  0
   -6.7675   -6.4792    1.7712 O   0  0  0  0  0
   -8.0101   -7.1664    2.0151 C   0  0  0  0  0
   -8.5699   -6.6501    3.3357 C   0  0  0  0  0
   -8.9762   -6.8718    0.8727 C   0  0  0  0  0
    1.2441   -5.1753    0.9300 C   0  0  0  0  0
    6.4431   -5.9436   -3.1662 S   0  0  0  0  0
    7.2601   -5.0344   -3.9511 O   0  0  0  0  0
    7.0576   -6.9571   -2.3261 O   0  0  0  0  0
    5.3221   -6.7613   -4.2695 C   0  0  0  0  0
    6.7781   -2.9547    1.0726 H   0  0  0  0  0
    5.1818   -2.6047    1.7229 H   0  0  0  0  0
    5.8716   -1.5604    0.4501 H   0  0  0  0  0
    7.0801   -4.1918   -0.9728 H   0  0  0  0  0
    2.2552   -4.2964   -1.8156 H   0  0  0  0  0
    3.1697   -1.7454    0.2829 H   0  0  0  0  0
   -0.7803   -0.4354   -0.1913 H   0  0  0  0  0
   -2.4558   -3.9763   -1.2237 H   0  0  0  0  0
   -2.0380   -6.4644   -1.3329 H   0  0  0  0  0
   -3.6459   -5.8919   -1.7974 H   0  0  0  0  0
   -3.9058   -7.8817   -0.4700 H   0  0  0  0  0
   -2.8742   -7.2668    0.8208 H   0  0  0  0  0
   -5.3718   -4.6654    1.8243 H   0  0  0  0  0
   -3.7655   -5.2803    2.2114 H   0  0  0  0  0
   -4.6502   -3.8041   -0.3207 H   0  0  0  0  0
   -3.6090   -3.1707    0.9581 H   0  0  0  0  0
   -7.8476   -8.2471    2.1095 H   0  0  0  0  0
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   -7.8764   -6.8691    4.1547 H   0  0  0  0  0
   -9.5354   -7.1120    3.5664 H   0  0  0  0  0
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   -9.9499   -7.3408    1.0443 H   0  0  0  0  0
   -8.5784   -7.2403   -0.0784 H   0  0  0  0  0
    2.2351   -5.1034    1.3890 H   0  0  0  0  0
    1.3069   -5.8229    0.0503 H   0  0  0  0  0
    0.6014   -5.6579    1.6744 H   0  0  0  0  0
    4.6331   -7.3795   -3.6906 H   0  0  0  0  0
    5.9094   -7.3958   -4.9369 H   0  0  0  0  0
    4.7833   -6.0142   -4.8554 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
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 18 19  1  0  0  0
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 18 44  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
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 20 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 29 32  1  0  0  0
 29 31  2  0  0  0
 29 30  2  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1951025

>  <PubChem CID>
57401106

>  <Formula>
C21H29N5O5S

>  <Molecular Weight>
463.553000

>  <IUPAC Name>
propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonylpyridin-3-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC(=NC=C1NC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)OC(C)C)C)S(=O)(=O)C

>  <Isomeric SMILES>
CC1=CC(=NC=C1NC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)OC(C)C)C)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C21H29N5O5S/c1-13(2)30-21(27)26-8-6-16(7-9-26)31-20-15(4)19(23-12-24-20)25-17-11-22-18(10-14(17)3)32(5,28)29/h10-13,16H,6-9H2,1-5H3,(H,23,24,25)

>  <InChI Key>
FYQLIQARPIHJIX-UHFFFAOYSA-N

