
 CHEMBL3691823

 51 55  0  0  0  0  0  0  0  0999 V2000
   -0.4657   -2.2331    0.9641 C   0  0  0  0  0
   -0.4741   -2.1366   -0.5629 C   0  0  0  0  0
   -1.6202   -1.1311   -0.7938 C   0  0  0  0  0
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   -0.2386   -0.7241    1.1367 C   0  0  0  0  0
    0.9703   -0.5400    0.3207 N   0  0  0  0  0
    0.8778   -1.4420   -0.8203 C   0  0  0  0  0
    2.1154    0.2062    0.5420 C   0  0  0  0  0
    3.0813    0.1650   -0.2244 O   0  0  0  0  0
    2.2395    1.0104    1.7838 C   0  0  0  0  0
    2.6486    2.3627    1.7631 C   0  0  0  0  0
    2.8213    3.0115    3.0079 C   0  0  0  0  0
    2.6183    2.3406    4.2081 C   0  0  0  0  0
    2.2674    1.0028    4.2236 C   0  0  0  0  0
    2.1026    0.3317    3.0136 C   0  0  0  0  0
    2.7913    2.9911    5.3657 F   0  0  0  0  0
    2.9487    3.1152    0.5362 C   0  0  0  0  0
    2.1274    2.9939   -0.5207 N   0  0  0  0  0
    2.4659    3.7014   -1.6162 C   0  0  0  0  0
    3.5462    4.5503   -1.6782 C   0  0  0  0  0
    4.2896    4.6438   -0.5285 C   0  0  0  0  0
    4.0110    3.9500    0.5892 N   0  0  0  0  0
   -2.6510   -0.2321    1.1972 O   0  0  0  0  0
   -2.6767    0.6744    2.2350 C   0  0  0  0  0
   -1.9398    1.7995    2.1493 N   0  0  0  0  0
   -2.0111    2.6608    3.1901 C   0  0  0  0  0
   -2.7754    2.4412    4.3267 C   0  0  0  0  0
   -3.5165    1.2552    4.3881 C   0  0  0  0  0
   -3.4770    0.3614    3.3201 C   0  0  0  0  0
   -2.7954    3.4396    5.4419 C   0  0  0  0  0
   -4.0580    3.8369    5.7624 F   0  0  0  0  0
   -2.2584    2.9438    6.5906 F   0  0  0  0  0
   -2.1049    4.5803    5.1679 F   0  0  0  0  0
   -1.4083   -2.5932    1.3900 H   0  0  0  0  0
    0.3646   -2.8376    1.3463 H   0  0  0  0  0
   -0.5988   -3.0762   -1.1037 H   0  0  0  0  0
   -1.5172   -0.6254   -1.7599 H   0  0  0  0  0
   -2.5921   -1.6379   -0.7707 H   0  0  0  0  0
   -1.3135    0.8743    0.0008 H   0  0  0  0  0
   -0.1552   -0.4082    2.1729 H   0  0  0  0  0
    1.7146   -2.1466   -0.7829 H   0  0  0  0  0
    0.9108   -0.8767   -1.7557 H   0  0  0  0  0
    3.1370    4.0526    3.0449 H   0  0  0  0  0
    2.1476    0.4858    5.1698 H   0  0  0  0  0
    1.8904   -0.7350    3.0292 H   0  0  0  0  0
    1.8175    3.5576   -2.4772 H   0  0  0  0  0
    3.7946    5.1068   -2.5696 H   0  0  0  0  0
    5.1588    5.2933   -0.4676 H   0  0  0  0  0
   -1.4126    3.5620    3.0688 H   0  0  0  0  0
   -4.1255    1.0289    5.2605 H   0  0  0  0  0
   -4.0448   -0.5617    3.3400 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2  7  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 23  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  8  1  0  0  0
  7 41  1  0  0  0
  7 42  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
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 45  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
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 21 48  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3691823

>  <PubChem CID>
86271886

>  <Formula>
C23H18F4N4O2

>  <Molecular Weight>
458.417000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C2CC(C1N(C2)C(=O)C3=C(C=C(C=C3)F)C4=NC=CC=N4)OC5=NC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
C1C2CC(C1N(C2)C(=O)C3=C(C=C(C=C3)F)C4=NC=CC=N4)OC5=NC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H18F4N4O2/c24-15-3-4-16(17(10-15)21-28-6-1-7-29-21)22(32)31-12-13-8-18(31)19(9-13)33-20-5-2-14(11-30-20)23(25,26)27/h1-7,10-11,13,18-19H,8-9,12H2

>  <InChI Key>
AXZNZGVQOXKZLA-UHFFFAOYSA-N

