
 CHEMBL3896726

 52 56  0  0  0  0  0  0  0  0999 V2000
   -1.0930   -1.3742   -1.0841 C   0  0  0  0  0
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   -0.0818   -0.3247    0.7063 N   0  0  0  0  0
   -0.8867    0.2783    1.6544 C   0  0  0  0  0
   -1.1617    1.4731    1.6525 O   0  0  0  0  0
   -1.2563   -0.5651    2.8281 C   0  0  0  0  0
   -2.5367   -0.5758    3.4134 C   0  0  0  0  0
   -2.6941   -1.3902    4.5529 C   0  0  0  0  0
   -1.6436   -2.1185    5.1168 C   0  0  0  0  0
   -0.3807   -2.0599    4.5521 C   0  0  0  0  0
   -0.1887   -1.2854    3.4148 C   0  0  0  0  0
   -3.8952   -1.5213    5.1415 F   0  0  0  0  0
   -3.6869    0.1892    2.9249 C   0  0  0  0  0
   -4.4895    0.7440    3.8595 N   0  0  0  0  0
   -5.5995    1.3642    3.4233 C   0  0  0  0  0
   -5.9254    1.4740    2.0952 C   0  0  0  0  0
   -5.0410    0.8848    1.2210 C   0  0  0  0  0
   -3.9344    0.2129    1.6023 N   0  0  0  0  0
    2.8335   -0.0856    0.0904 N   0  0  0  0  0
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    6.5043   -0.1572    0.0630 C   0  0  0  0  0
    5.1881   -0.0272    0.5078 C   0  0  0  0  0
    8.1383   -0.7078   -1.7830 C   0  0  0  0  0
    8.8107    0.4754   -1.7272 F   0  0  0  0  0
    8.9040   -1.6020   -1.0988 F   0  0  0  0  0
    8.1846   -1.0991   -3.0865 F   0  0  0  0  0
   -0.9728   -2.1218   -1.8745 H   0  0  0  0  0
   -2.1533   -1.3293   -0.8110 H   0  0  0  0  0
   -1.4441    0.7385   -1.4659 H   0  0  0  0  0
   -0.2154    0.0365   -2.5388 H   0  0  0  0  0
    0.6495    1.4204   -0.3143 H   0  0  0  0  0
    1.9630   -0.4739   -1.8223 H   0  0  0  0  0
    1.8239   -2.3398    0.4988 H   0  0  0  0  0
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   -1.8302   -2.7174    6.0021 H   0  0  0  0  0
    0.4482   -2.6033    4.9969 H   0  0  0  0  0
    0.8111   -1.2179    2.9905 H   0  0  0  0  0
   -6.2356    1.7785    4.2006 H   0  0  0  0  0
   -6.8155    1.9875    1.7640 H   0  0  0  0  0
   -5.2072    0.9325    0.1486 H   0  0  0  0  0
    2.6871   -0.2941    1.0721 H   0  0  0  0  0
    5.7522   -1.2806   -3.0287 H   0  0  0  0  0
    7.3266    0.1186    0.7197 H   0  0  0  0  0
    4.9928    0.3664    1.5007 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
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M  END

>  <Chemical Name>
CHEMBL3896726

>  <PubChem CID>
134133844

>  <Formula>
C23H19F4N5O

>  <Molecular Weight>
457.433000

>  <IUPAC Name>
(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,3S,4R)-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

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

>  <Isomeric SMILES>
C1C[C@@H]2[C@H](C[C@H]1N2C(=O)C3=C(C(=CC=C3)F)C4=NC=CC=N4)NC5=NC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H19F4N5O/c24-16-4-1-3-15(20(16)21-28-9-2-10-29-21)22(33)32-14-6-7-18(32)17(11-14)31-19-8-5-13(12-30-19)23(25,26)27/h1-5,8-10,12,14,17-18H,6-7,11H2,(H,30,31)/t14-,17-,18+/m0/s1

>  <InChI Key>
BDCUQVJRZGYIDS-JCGIZDLHSA-N

