
 CHEMBL3691840

 48 52  0  0  0  0  0  0  0  0999 V2000
    2.1046   -1.6211    0.2983 C   0  0  0  0  0
    2.3940   -2.4895   -0.9277 C   0  0  0  0  0
    1.2904   -3.5557   -0.7956 C   0  0  0  0  0
    0.0719   -2.7389   -0.2997 C   0  0  0  0  0
    0.6720   -1.3056   -0.1580 C   0  0  0  0  0
    0.9221   -0.7680   -1.5066 N   0  0  0  0  0
    2.0470   -1.5093   -2.0691 C   0  0  0  0  0
    0.3664    0.3098   -2.1826 C   0  0  0  0  0
    0.7718    0.6448   -3.2946 O   0  0  0  0  0
   -0.7538    1.0861   -1.5867 C   0  0  0  0  0
   -0.8078    2.4944   -1.6493 C   0  0  0  0  0
   -1.9525    3.1465   -1.1212 C   0  0  0  0  0
   -3.0145    2.4418   -0.5590 C   0  0  0  0  0
   -2.9700    1.0579   -0.5494 C   0  0  0  0  0
   -1.8654    0.4010   -1.0871 C   0  0  0  0  0
   -1.9371   -0.9304   -1.1650 F   0  0  0  0  0
    0.2293    3.3412   -2.2461 C   0  0  0  0  0
   -0.1959    4.2363   -3.1690 N   0  0  0  0  0
    0.7017    5.1464   -3.5827 C   0  0  0  0  0
    1.9805    5.2219   -3.0892 C   0  0  0  0  0
    2.3034    4.2833   -2.1346 C   0  0  0  0  0
    1.4499    3.3440   -1.6784 N   0  0  0  0  0
   -0.3340   -3.2343    0.9825 O   0  0  0  0  0
   -1.6938   -3.1821    1.2015 C   0  0  0  0  0
   -2.5431   -3.3397    0.1672 N   0  0  0  0  0
   -3.8667   -3.2817    0.4457 C   0  0  0  0  0
   -4.3747   -3.0982    1.7213 C   0  0  0  0  0
   -3.4800   -2.9813    2.7782 C   0  0  0  0  0
   -2.1110   -3.0325    2.5156 C   0  0  0  0  0
   -6.2330   -3.0075    2.0171 Br  0  0  0  0  0
    2.1573   -2.1674    1.2458 H   0  0  0  0  0
    2.7477   -0.7356    0.3469 H   0  0  0  0  0
    3.3987   -2.9109   -0.9950 H   0  0  0  0  0
    1.0858   -4.0397   -1.7565 H   0  0  0  0  0
    1.5742   -4.3308   -0.0743 H   0  0  0  0  0
   -0.7037   -2.7976   -1.0691 H   0  0  0  0  0
    0.1312   -0.6299    0.5056 H   0  0  0  0  0
    2.8666   -0.8120   -2.2721 H   0  0  0  0  0
    1.7465   -2.0075   -2.9960 H   0  0  0  0  0
   -2.0136    4.2351   -1.1665 H   0  0  0  0  0
   -3.8780    2.9715   -0.1653 H   0  0  0  0  0
   -3.7984    0.4760   -0.1572 H   0  0  0  0  0
    0.3426    5.8416   -4.3364 H   0  0  0  0  0
    2.6821    5.9700   -3.4273 H   0  0  0  0  0
    3.2899    4.2689   -1.6828 H   0  0  0  0  0
   -4.5173   -3.3859   -0.4181 H   0  0  0  0  0
   -3.8317   -2.8503    3.7970 H   0  0  0  0  0
   -1.3858   -2.9468    3.3169 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 38  1  0  0  0
  7 39  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 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  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 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  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
 26 46  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 47  1  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3691840

>  <PubChem CID>
90452188

>  <Formula>
C22H18BrFN4O2

>  <Molecular Weight>
469.314000

>  <IUPAC Name>
[5-(5-bromopyridin-2-yl)oxy-3-azabicyclo[2.2.1]heptan-3-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C2CC(C1N(C2)C(=O)C3=C(C=CC=C3F)C4=NC=CC=N4)OC5=NC=C(C=C5)Br

>  <Isomeric SMILES>
C1C2CC(C1N(C2)C(=O)C3=C(C=CC=C3F)C4=NC=CC=N4)OC5=NC=C(C=C5)Br

>  <InChI Std. ID>
InChI=1S/C22H18BrFN4O2/c23-14-5-6-19(27-11-14)30-18-10-13-9-17(18)28(12-13)22(29)20-15(3-1-4-16(20)24)21-25-7-2-8-26-21/h1-8,11,13,17-18H,9-10,12H2

>  <InChI Key>
DZJNFUJQJJPNEW-UHFFFAOYSA-N

