
 CHEMBL3663551

 51 55  0  0  0  0  0  0  0  0999 V2000
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   -0.4076   -3.5994   -0.1218 C   0  0  0  0  0
    0.7259   -2.5698   -0.2622 C   0  0  0  0  0
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    1.2851   -2.5508    2.0942 C   0  0  0  0  0
   -0.1202   -2.0653    1.7214 C   0  0  0  0  0
    0.1549   -1.4343    0.4456 N   0  0  0  0  0
   -0.5901   -0.4273   -0.1397 C   0  0  0  0  0
   -0.7822   -0.3378   -1.3463 O   0  0  0  0  0
   -0.9786    0.6959    0.7631 C   0  0  0  0  0
   -2.2560    1.2934    0.7709 C   0  0  0  0  0
   -2.4269    2.4265    1.6044 C   0  0  0  0  0
   -1.3894    2.9292    2.3826 C   0  0  0  0  0
   -0.1401    2.3380    2.3660 C   0  0  0  0  0
    0.0688    1.2304    1.5507 C   0  0  0  0  0
   -1.6019    4.0017    3.1545 F   0  0  0  0  0
   -3.4145    0.8148    0.0038 C   0  0  0  0  0
   -3.5868   -0.5118   -0.1531 N   0  0  0  0  0
   -4.7204   -0.8910   -0.7810 C   0  0  0  0  0
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   -5.4476    1.3061   -0.9533 C   0  0  0  0  0
   -4.3278    1.7461   -0.3549 N   0  0  0  0  0
    3.1281   -2.2899    0.4929 N   0  0  0  0  0
    4.0053   -2.9056   -0.4089 C   0  0  0  0  0
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    4.5196   -4.5189   -1.9743 C   0  0  0  0  0
    5.8466   -4.1149   -2.0252 C   0  0  0  0  0
    6.2764   -3.0672   -1.2666 N   0  0  0  0  0
    5.3352   -2.4833   -0.4797 C   0  0  0  0  0
    6.8213   -4.8952   -2.8802 C   0  0  0  0  0
    7.6563   -4.1088   -3.6161 F   0  0  0  0  0
    7.6263   -5.7167   -2.1460 F   0  0  0  0  0
    6.2043   -5.7134   -3.7849 F   0  0  0  0  0
   -0.8686   -4.1286    1.9717 H   0  0  0  0  0
   -2.0261   -3.0177    1.2100 H   0  0  0  0  0
   -1.1863   -3.4322   -0.8744 H   0  0  0  0  0
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    1.8691   -1.7282    2.5262 H   0  0  0  0  0
    1.2700   -3.3719    2.8176 H   0  0  0  0  0
   -0.6066   -1.4392    2.4710 H   0  0  0  0  0
   -3.3896    2.9327    1.6539 H   0  0  0  0  0
    0.6629    2.7490    2.9685 H   0  0  0  0  0
    1.0629    0.7905    1.5080 H   0  0  0  0  0
   -4.8254   -1.9613   -0.9384 H   0  0  0  0  0
   -6.6030   -0.3512   -1.6859 H   0  0  0  0  0
   -6.1608    2.0795   -1.2291 H   0  0  0  0  0
    2.9941   -1.3125    0.2408 H   0  0  0  0  0
    4.1486   -5.3448   -2.5750 H   0  0  0  0  0
    5.6949   -1.6736    0.1471 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
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 24 25  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3663551

>  <PubChem CID>
90445418

>  <Formula>
C22H18F4N6O

>  <Molecular Weight>
458.421000

>  <IUPAC Name>
(4-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CC2C(CC1N2C(=O)C3=C(C=C(C=C3)F)C4=NC=CC=N4)NC5=NC=C(N=C5)C(F)(F)F

>  <Isomeric SMILES>
C1CC2C(CC1N2C(=O)C3=C(C=C(C=C3)F)C4=NC=CC=N4)NC5=NC=C(N=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H18F4N6O/c23-12-2-4-14(15(8-12)20-27-6-1-7-28-20)21(33)32-13-3-5-17(32)16(9-13)31-19-11-29-18(10-30-19)22(24,25)26/h1-2,4,6-8,10-11,13,16-17H,3,5,9H2,(H,30,31)

>  <InChI Key>
FJQHMTUDGQPMMX-UHFFFAOYSA-N

