
 CHEMBL3691851

 52 56  0  0  0  0  0  0  0  0999 V2000
   -0.7521   -2.6261   -0.8969 C   0  0  0  0  0
    0.7699   -2.6835   -1.2123 C   0  0  0  0  0
    1.3863   -2.4423    0.1632 C   0  0  0  0  0
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   -1.2710   -2.2883    1.4804 N   0  0  0  0  0
   -2.4438   -2.0612    2.1523 C   0  0  0  0  0
   -2.3837   -2.3439    3.4698 N   0  0  0  0  0
   -3.5084   -2.2181    4.2126 C   0  0  0  0  0
   -4.7279   -1.8131    3.7030 C   0  0  0  0  0
   -4.7774   -1.5240    2.3381 C   0  0  0  0  0
   -3.6278   -1.6582    1.5556 C   0  0  0  0  0
   -5.9303   -1.6974    4.5852 C   0  0  0  0  0
   -6.4058   -0.4234    4.6558 F   0  0  0  0  0
   -6.9728   -2.4585    4.1495 F   0  0  0  0  0
   -5.7054   -2.0817    5.8729 F   0  0  0  0  0
    0.9702   -0.4016   -0.8772 N   0  0  0  0  0
    1.1963   -1.3877   -1.9285 C   0  0  0  0  0
    0.9833    0.9747   -0.9283 C   0  0  0  0  0
    0.6208    1.6660    0.0235 O   0  0  0  0  0
    1.6339    1.6719   -2.0663 C   0  0  0  0  0
    1.1702    1.6994   -3.3972 C   0  0  0  0  0
    1.9378    2.4456   -4.3309 C   0  0  0  0  0
    3.0788    3.1595   -3.9580 C   0  0  0  0  0
    3.4841    3.1392   -2.6364 C   0  0  0  0  0
    2.7806    2.4052   -1.6939 C   0  0  0  0  0
    4.5626    3.8400   -2.2644 F   0  0  0  0  0
   -0.0570    1.0451   -3.8726 C   0  0  0  0  0
   -1.0914    0.9024   -3.0288 N   0  0  0  0  0
   -2.1931    0.3064   -3.5242 C   0  0  0  0  0
   -2.2973   -0.1521   -4.8158 C   0  0  0  0  0
   -1.1874    0.0361   -5.6001 C   0  0  0  0  0
   -0.0622    0.6236   -5.1565 N   0  0  0  0  0
   -1.3280   -2.3010   -1.7700 H   0  0  0  0  0
   -1.1215   -3.6137   -0.5971 H   0  0  0  0  0
    1.0774   -3.5949   -1.7275 H   0  0  0  0  0
    1.1486   -3.2214    0.8932 H   0  0  0  0  0
    2.4724   -2.3042    0.1221 H   0  0  0  0  0
    0.8664   -0.5710    1.2671 H   0  0  0  0  0
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   -5.7093   -1.2046    1.8765 H   0  0  0  0  0
   -3.6763   -1.4602    0.4917 H   0  0  0  0  0
    2.2582   -1.3843   -2.1936 H   0  0  0  0  0
    0.5919   -1.1992   -2.8125 H   0  0  0  0  0
    1.6225    2.4944   -5.3741 H   0  0  0  0  0
    3.6353    3.7405   -4.6875 H   0  0  0  0  0
    3.1162    2.4185   -0.6595 H   0  0  0  0  0
   -3.0169    0.2043   -2.8244 H   0  0  0  0  0
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   -1.1659   -0.2847   -6.6378 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
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  1 35  1  0  0  0
  2 18  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3691851

>  <PubChem CID>
86270843

>  <Formula>
C23H19F4N5O

>  <Molecular Weight>
457.433000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C2CC(C1NC3=NC=C(C=C3)C(F)(F)F)N(C2)C(=O)C4=C(C=CC(=C4)F)C5=NC=CC=N5

>  <Isomeric SMILES>
C1C2CC(C1NC3=NC=C(C=C3)C(F)(F)F)N(C2)C(=O)C4=C(C=CC(=C4)F)C5=NC=CC=N5

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

>  <InChI Key>
CKIBODIXGNACEX-UHFFFAOYSA-N

