
 CHEMBL3691837

 47 51  0  0  0  0  0  0  0  0999 V2000
    0.6016   -1.6638    0.5327 C   0  0  0  0  0
    0.4652   -1.8964   -0.9741 C   0  0  0  0  0
   -0.9275   -1.2961   -1.2591 C   0  0  0  0  0
   -1.0088   -0.0956   -0.2773 C   0  0  0  0  0
    0.3910   -0.1527    0.3943 C   0  0  0  0  0
    1.4222    0.1904   -0.5960 N   0  0  0  0  0
    1.5494   -0.9412   -1.5121 C   0  0  0  0  0
    1.8639    1.4907   -0.7503 C   0  0  0  0  0
    1.3820    2.4180   -0.0978 O   0  0  0  0  0
    2.9404    1.8167   -1.7280 C   0  0  0  0  0
    4.0029    0.9538   -2.0386 C   0  0  0  0  0
    5.0026    1.3223   -2.9413 C   0  0  0  0  0
    4.9977    2.5877   -3.5357 C   0  0  0  0  0
    3.9841    3.5019   -3.1962 C   0  0  0  0  0
    2.9878    3.1010   -2.3047 C   0  0  0  0  0
    2.1567    4.1879   -2.1217 N   0  0  0  0  0
    2.5852    5.2489   -2.8718 C   0  0  0  0  0
    3.7122    4.8517   -3.5543 C   0  0  0  0  0
   -2.0591   -0.3862    0.6569 O   0  0  0  0  0
   -2.3408    0.6521    1.5156 C   0  0  0  0  0
   -1.9989    1.9081    1.1743 N   0  0  0  0  0
   -2.2798    2.8853    2.0655 C   0  0  0  0  0
   -2.9002    2.6654    3.2870 C   0  0  0  0  0
   -3.2580    1.3494    3.6013 C   0  0  0  0  0
   -2.9812    0.3260    2.6986 C   0  0  0  0  0
   -3.1630    3.7975    4.2299 C   0  0  0  0  0
   -4.4792    3.9007    4.5644 F   0  0  0  0  0
   -2.4912    3.6603    5.4063 F   0  0  0  0  0
   -2.8086    5.0163    3.7376 F   0  0  0  0  0
   -0.1646   -2.1677    1.1301 H   0  0  0  0  0
    1.5952   -1.9244    0.9139 H   0  0  0  0  0
    0.5781   -2.9282   -1.3116 H   0  0  0  0  0
   -1.0112   -0.9705   -2.3012 H   0  0  0  0  0
   -1.7149   -2.0325   -1.0616 H   0  0  0  0  0
   -1.2015    0.8249   -0.8418 H   0  0  0  0  0
    0.4884    0.4108    1.3250 H   0  0  0  0  0
    2.5354   -1.3961   -1.3908 H   0  0  0  0  0
    1.3929   -0.6301   -2.5484 H   0  0  0  0  0
    4.0934   -0.0076   -1.5459 H   0  0  0  0  0
    5.8092    0.6288   -3.1674 H   0  0  0  0  0
    5.7887    2.8737   -4.2234 H   0  0  0  0  0
    1.3736    4.1825   -1.4759 H   0  0  0  0  0
    2.0613    6.1946   -2.8437 H   0  0  0  0  0
    4.2951    5.4720   -4.2222 H   0  0  0  0  0
   -1.9730    3.8810    1.7506 H   0  0  0  0  0
   -3.7451    1.1198    4.5468 H   0  0  0  0  0
   -3.2408   -0.7031    2.9197 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 37  1  0  0  0
  7 38  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 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
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 26 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3691837

>  <PubChem CID>
86270656

>  <Formula>
C21H18F3N3O2

>  <Molecular Weight>
401.389000

>  <IUPAC Name>
1H-indol-7-yl-[5-[5-(trifluoromethyl)pyridin-2-yl]oxy-3-azabicyclo[2.2.1]heptan-3-yl]methanone

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C2CC(C1N(C2)C(=O)C3=CC=CC4=C3NC=C4)OC5=NC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
C1C2CC(C1N(C2)C(=O)C3=CC=CC4=C3NC=C4)OC5=NC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H18F3N3O2/c22-21(23,24)14-4-5-18(26-10-14)29-17-9-12-8-16(17)27(11-12)20(28)15-3-1-2-13-6-7-25-19(13)15/h1-7,10,12,16-17,25H,8-9,11H2

>  <InChI Key>
BHDOEKBJNYFWML-UHFFFAOYSA-N

