
 CHEMBL3663549

 51 55  0  0  0  0  0  0  0  0999 V2000
   -1.4229   -1.3889   -3.3563 C   0  0  0  0  0
   -0.8189    0.0319   -3.3114 C   0  0  0  0  0
   -0.4324    0.1843   -1.8326 C   0  0  0  0  0
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    0.1741   -2.1368   -1.5855 C   0  0  0  0  0
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   -1.4883   -0.5897   -1.2010 N   0  0  0  0  0
   -2.1742   -0.2042   -0.0768 C   0  0  0  0  0
   -1.9754    0.8751    0.4765 O   0  0  0  0  0
   -3.1405   -1.1374    0.5580 C   0  0  0  0  0
   -4.4476   -0.7149    0.8931 C   0  0  0  0  0
   -5.2238   -1.6001    1.6623 C   0  0  0  0  0
   -4.7510   -2.8412    2.0820 C   0  0  0  0  0
   -3.4634   -3.2404    1.7451 C   0  0  0  0  0
   -2.6555   -2.3828    1.0005 C   0  0  0  0  0
   -6.4702   -1.2599    2.0288 F   0  0  0  0  0
   -5.0180    0.5732    0.4744 C   0  0  0  0  0
   -4.9131    0.8839   -0.8446 N   0  0  0  0  0
   -5.4622    2.0652   -1.2201 C   0  0  0  0  0
   -6.1209    2.9026   -0.3354 C   0  0  0  0  0
   -6.2582    2.6031    0.9724 N   0  0  0  0  0
   -5.6887    1.4299    1.3528 C   0  0  0  0  0
    1.3590   -0.3691   -0.2336 N   0  0  0  0  0
    2.4784   -1.0541    0.2320 C   0  0  0  0  0
    3.0706   -2.0065   -0.5179 N   0  0  0  0  0
    4.1695   -2.6105    0.0134 C   0  0  0  0  0
    4.6954   -2.2888    1.2574 C   0  0  0  0  0
    4.1226   -1.3103    2.0117 N   0  0  0  0  0
    3.0313   -0.7101    1.4688 C   0  0  0  0  0
    5.9069   -3.0338    1.7743 C   0  0  0  0  0
    6.9980   -2.2347    1.9473 F   0  0  0  0  0
    5.6896   -3.6408    2.9766 F   0  0  0  0  0
    6.3210   -4.0338    0.9387 F   0  0  0  0  0
   -0.8955   -2.0464   -4.0544 H   0  0  0  0  0
   -2.4731   -1.3308   -3.6649 H   0  0  0  0  0
   -1.5873    0.7636   -3.5869 H   0  0  0  0  0
    0.0293    0.1507   -3.9922 H   0  0  0  0  0
   -0.3484    1.2163   -1.4837 H   0  0  0  0  0
    1.5784   -0.5814   -2.3214 H   0  0  0  0  0
    0.2767   -2.6522   -0.6248 H   0  0  0  0  0
    0.6365   -2.7637   -2.3563 H   0  0  0  0  0
   -1.9985   -2.6520   -1.6246 H   0  0  0  0  0
   -5.3911   -3.4822    2.6829 H   0  0  0  0  0
   -3.0822   -4.1999    2.0823 H   0  0  0  0  0
   -1.6301   -2.6783    0.7997 H   0  0  0  0  0
   -5.3584    2.3247   -2.2670 H   0  0  0  0  0
   -6.5587    3.8407   -0.6572 H   0  0  0  0  0
   -5.7987    1.1933    2.4063 H   0  0  0  0  0
    0.6362   -0.2685    0.4770 H   0  0  0  0  0
    4.6123   -3.3799   -0.6132 H   0  0  0  0  0
    2.5973    0.0846    2.0679 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
 11 12  1  0  0  0
 11 17  1  0  0  0
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 23 24  1  0  0  0
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 24 29  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3663549

>  <PubChem CID>
90445461

>  <Formula>
C22H18F4N6O

>  <Molecular Weight>
458.421000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

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

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

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

>  <InChI Key>
CVFCIDFMYLGEOP-UHFFFAOYSA-N

