
 CHEMBL3325461

 56 58  0  0  0  0  0  0  0  0999 V2000
    4.2843    1.1997   -1.3765 C   0  0  0  0  0
    4.4539    1.7439    0.0127 C   0  0  0  0  0
    3.3517    1.8892    0.8689 C   0  0  0  0  0
    3.5790    2.3395    2.1723 C   0  0  0  0  0
    4.8694    2.6765    2.5743 C   0  0  0  0  0
    5.8858    2.5172    1.6495 C   0  0  0  0  0
    5.7259    2.0544    0.3843 N   0  0  0  0  0
    7.5620    2.8767    2.1227 S   0  0  0  0  0
    7.6626    4.3176    2.2783 O   0  0  0  0  0
    7.8878    1.9885    3.2265 O   0  0  0  0  0
    8.5636    2.4051    0.7405 C   0  0  0  0  0
    2.1209    1.4719    0.4075 O   0  0  0  0  0
    0.9713    2.1241    0.8391 C   0  0  0  0  0
   -0.1983    1.3995    0.8202 C   0  0  0  0  0
   -1.3156    2.0649    1.2781 C   0  0  0  0  0
   -1.3049    3.3522    1.6768 N   0  0  0  0  0
   -0.1191    3.9740    1.6026 C   0  0  0  0  0
    1.0362    3.4251    1.2008 N   0  0  0  0  0
   -2.5266    1.4059    1.2429 O   0  0  0  0  0
   -3.3210    1.6061    2.4233 C   0  0  0  0  0
   -4.3271    2.7460    2.2672 C   0  0  0  0  0
   -5.3593    2.4639    1.1850 C   0  0  0  0  0
   -5.9903    1.1461    1.2812 N   0  0  0  0  0
   -5.0969    0.0216    1.5596 C   0  0  0  0  0
   -4.0971    0.3122    2.6775 C   0  0  0  0  0
   -7.1683    1.0039    0.5275 C   0  0  0  0  0
   -7.8310    1.9995    0.2088 O   0  0  0  0  0
   -7.6775   -0.4069    0.1472 C   0  0  0  0  0
   -8.5334   -0.9886    1.2663 C   0  0  0  0  0
   -8.4832   -0.3276   -1.1501 C   0  0  0  0  0
   -6.6572   -1.2901   -0.0983 F   0  0  0  0  0
   -0.2420    0.1217    0.4190 F   0  0  0  0  0
    3.5951    1.8250   -1.9517 H   0  0  0  0  0
    3.9014    0.1750   -1.3373 H   0  0  0  0  0
    5.2436    1.1800   -1.9050 H   0  0  0  0  0
    2.7687    2.4302    2.8886 H   0  0  0  0  0
    5.0725    3.0377    3.5764 H   0  0  0  0  0
    8.4247    1.3403    0.5398 H   0  0  0  0  0
    9.6081    2.5916    1.0047 H   0  0  0  0  0
    8.2922    3.0091   -0.1261 H   0  0  0  0  0
   -0.0918    5.0182    1.8970 H   0  0  0  0  0
   -2.6773    1.7893    3.2948 H   0  0  0  0  0
   -3.8241    3.6877    2.0255 H   0  0  0  0  0
   -4.8436    2.8958    3.2238 H   0  0  0  0  0
   -6.1258    3.2468    1.2248 H   0  0  0  0  0
   -4.8947    2.5244    0.1929 H   0  0  0  0  0
   -5.6867   -0.8494    1.8570 H   0  0  0  0  0
   -4.5757   -0.2262    0.6277 H   0  0  0  0  0
   -4.6322    0.3919    3.6323 H   0  0  0  0  0
   -3.4035   -0.5331    2.7574 H   0  0  0  0  0
   -7.9745   -1.0539    2.2046 H   0  0  0  0  0
   -8.8526   -2.0063    1.0143 H   0  0  0  0  0
   -9.4253   -0.3801    1.4494 H   0  0  0  0  0
   -7.8546    0.0585   -1.9609 H   0  0  0  0  0
   -9.3564    0.3266   -1.0576 H   0  0  0  0  0
   -8.8236   -1.3217   -1.4578 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 12  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  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 38  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
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 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
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 25 50  1  0  0  0
 26 28  1  0  0  0
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 28 29  1  0  0  0
 29 51  1  0  0  0
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 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3325461

>  <PubChem CID>
118711789

>  <Formula>
C20H24F2N4O5S

>  <Molecular Weight>
470.492000

>  <IUPAC Name>
2-fluoro-1-[4-[5-fluoro-6-(2-methyl-6-methylsulfonylpyridin-3-yl)oxypyrimidin-4-yl]oxypiperidin-1-yl]-2-methylpropan-1-one

>  <XlogP>
2.4

>  <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)C(C)(C)F)F

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

>  <InChI Std. ID>
InChI=1S/C20H24F2N4O5S/c1-12-14(5-6-15(25-12)32(4,28)29)31-18-16(21)17(23-11-24-18)30-13-7-9-26(10-8-13)19(27)20(2,3)22/h5-6,11,13H,7-10H2,1-4H3

>  <InChI Key>
HKJDCMBBABRWKS-UHFFFAOYSA-N

