
 CHEMBL3093193

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.8899    1.3577   -0.6611 C   0  0  0  0  0
   -0.5101    1.4137   -0.0503 C   0  0  0  0  0
   -1.3170    0.2058   -0.3121 N   0  0  0  0  0
   -0.6053   -1.0483   -0.0142 C   0  0  0  0  0
    0.8126   -1.1115   -0.5950 C   0  0  0  0  0
    1.6536    0.1082   -0.2094 C   0  0  0  0  0
    1.9691    0.1200    1.2987 C   0  0  0  0  0
    2.7604    1.2709    1.6129 O   0  0  0  0  0
    2.6383    1.6895    2.9270 C   0  0  0  0  0
    1.4453    1.5156    3.5272 N   0  0  0  0  0
    1.2813    1.9487    4.7852 C   0  0  0  0  0
    2.3138    2.5825    5.5117 C   0  0  0  0  0
    2.0332    2.9889    6.8454 C   0  0  0  0  0
    0.7835    2.7895    7.4350 C   0  0  0  0  0
   -0.2200    2.1784    6.7043 C   0  0  0  0  0
    0.0414    1.7680    5.4006 C   0  0  0  0  0
   -0.9592    1.1781    4.7227 F   0  0  0  0  0
    3.5727    2.7840    4.8505 C   0  0  0  0  0
    4.6934    3.4185    5.4487 C   0  0  0  0  0
    5.8948    3.6158    4.7631 C   0  0  0  0  0
    6.0217    3.1852    3.4528 C   0  0  0  0  0
    4.9491    2.5490    2.8361 C   0  0  0  0  0
    3.7273    2.3381    3.5163 C   0  0  0  0  0
   -2.5859    0.3031    0.4768 C   0  0  0  0  0
   -3.6632   -0.7853    0.2787 C   0  0  0  0  0
   -4.8805   -0.4745    1.1479 C   0  0  0  0  0
   -5.8644   -1.3944    0.9987 F   0  0  0  0  0
   -4.5590   -0.4493    2.4659 F   0  0  0  0  0
   -5.4182    0.7352    0.8558 F   0  0  0  0  0
   -4.0172   -0.8532   -1.0348 F   0  0  0  0  0
   -3.1677   -2.0117    0.6101 F   0  0  0  0  0
    0.8064    1.3527   -1.7562 H   0  0  0  0  0
    1.4433    2.2666   -0.3993 H   0  0  0  0  0
   -1.0273    2.2808   -0.4808 H   0  0  0  0  0
   -0.4274    1.6026    1.0272 H   0  0  0  0  0
   -0.5624   -1.2225    1.0676 H   0  0  0  0  0
   -1.1595   -1.8871   -0.4499 H   0  0  0  0  0
    1.3045   -2.0328   -0.2607 H   0  0  0  0  0
    0.7480   -1.1721   -1.6895 H   0  0  0  0  0
    2.6059    0.0794   -0.7540 H   0  0  0  0  0
    2.5541   -0.7705    1.5580 H   0  0  0  0  0
    1.0372    0.0703    1.8692 H   0  0  0  0  0
    2.7930    3.4754    7.4516 H   0  0  0  0  0
    0.6002    3.1148    8.4559 H   0  0  0  0  0
   -1.2046    2.0141    7.1310 H   0  0  0  0  0
    4.6495    3.7795    6.4727 H   0  0  0  0  0
    6.7275    4.1108    5.2575 H   0  0  0  0  0
    6.9507    3.3405    2.9100 H   0  0  0  0  0
    5.0641    2.2133    1.8063 H   0  0  0  0  0
   -3.0501    1.2626    0.2143 H   0  0  0  0  0
   -2.3288    0.3441    1.5441 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
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 14 15  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3093193

>  <PubChem CID>
72697939

>  <Formula>
C22H20F6N2O

>  <Molecular Weight>
442.405000

>  <IUPAC Name>
4-fluoro-6-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenanthridine

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CN(CCC1COC2=NC3=C(C=CC=C3F)C4=CC=CC=C42)CC(C(F)(F)F)(F)F

>  <Isomeric SMILES>
C1CN(CCC1COC2=NC3=C(C=CC=C3F)C4=CC=CC=C42)CC(C(F)(F)F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H20F6N2O/c23-18-7-3-6-16-15-4-1-2-5-17(15)20(29-19(16)18)31-12-14-8-10-30(11-9-14)13-21(24,25)22(26,27)28/h1-7,14H,8-13H2

>  <InChI Key>
BIOIBTPQQITMJY-UHFFFAOYSA-N

