
 CHEMBL3609018

 55 58  0  0  0  0  0  0  0  0999 V2000
   -0.8096   -0.4502   -5.6320 B   0  0  0  0  0
   -1.1060   -1.1785   -4.2665 C   0  0  0  0  0
   -2.0285   -2.2332   -4.2041 C   0  0  0  0  0
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   -4.2699   -3.9972   -1.1537 C   0  0  0  0  0
   -5.2921   -4.3976   -0.1174 C   0  0  0  0  0
   -6.2912   -5.3350   -0.4327 C   0  0  0  0  0
   -7.2445   -5.6966    0.5235 C   0  0  0  0  0
   -7.2086   -5.1273    1.7988 C   0  0  0  0  0
   -6.2192   -4.1937    2.1203 C   0  0  0  0  0
   -5.2630   -3.8277    1.1668 C   0  0  0  0  0
   -2.5049   -5.6348   -0.4294 C   0  0  0  0  0
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   -2.9942   -7.9578   -0.4066 C   0  0  0  0  0
   -1.7119   -8.2453    0.1032 C   0  0  0  0  0
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   -1.2649   -5.8933    0.0630 N   0  0  0  0  0
   -1.2274   -9.6349    0.4076 C   0  0  0  0  0
   -0.1553   -9.7508    0.9784 O   0  0  0  0  0
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   -1.9363  -14.4772   -0.2724 C   0  0  0  0  0
   -2.2461  -13.1265   -0.4535 C   0  0  0  0  0
   -0.6442  -16.1641    0.8041 F   0  0  0  0  0
   -1.5263   -0.8387   -6.8460 O   0  0  0  0  0
    0.1697    0.6334   -5.6904 O   0  0  0  0  0
   -2.5505   -2.5626   -5.0931 H   0  0  0  0  0
   -0.2242   -1.1221   -0.9818 H   0  0  0  0  0
    0.2694    0.0251   -3.1057 H   0  0  0  0  0
   -2.3567   -2.4483    0.1736 H   0  0  0  0  0
   -0.9817   -3.5374   -0.1627 H   0  0  0  0  0
   -4.4541   -4.5221   -2.1161 H   0  0  0  0  0
   -4.3985   -2.9081   -1.3397 H   0  0  0  0  0
   -6.3323   -5.7826   -1.4181 H   0  0  0  0  0
   -8.0126   -6.4179    0.2748 H   0  0  0  0  0
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   -6.1940   -3.7529    3.1086 H   0  0  0  0  0
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   -3.7174   -8.7341   -0.5977 H   0  0  0  0  0
    0.1398   -7.3079    0.7276 H   0  0  0  0  0
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    0.0022  -11.8281    1.7766 H   0  0  0  0  0
    0.5132  -14.1736    2.0562 H   0  0  0  0  0
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   -0.9633   -1.5419   -7.2570 H   0  0  0  0  0
    1.0336    0.1805   -5.8638 H   0  0  0  0  0
  1 34  1  0  0  0
  1 33  1  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
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 33 54  1  0  0  0
 34 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3609018

>  <PubChem CID>
122187268

>  <Formula>
C24H21BFN5O3

>  <Molecular Weight>
457.272000

>  <IUPAC Name>
[6-[[benzyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]methyl]pyridin-3-yl]boronic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
B(C1=CN=C(C=C1)CN(CC2=CC=CC=C2)C3=NC=C(C=N3)C(=O)NC4=CC=C(C=C4)F)(O)O

>  <Isomeric SMILES>
B(C1=CN=C(C=C1)CN(CC2=CC=CC=C2)C3=NC=C(C=N3)C(=O)NC4=CC=C(C=C4)F)(O)O

>  <InChI Std. ID>
InChI=1S/C24H21BFN5O3/c26-20-7-10-21(11-8-20)30-23(32)18-12-28-24(29-13-18)31(15-17-4-2-1-3-5-17)16-22-9-6-19(14-27-22)25(33)34/h1-14,33-34H,15-16H2,(H,30,32)

>  <InChI Key>
IRTVRKUICFESKI-UHFFFAOYSA-N

