
 CHEMBL3691843

 48 52  0  0  0  0  0  0  0  0999 V2000
    4.5869    1.1264    0.3494 C   0  0  0  0  0
    5.3481    0.1237   -0.4626 C   0  0  0  0  0
    5.1097   -1.1804   -0.2074 N   0  0  0  0  0
    5.7712   -2.1287   -0.9406 C   0  0  0  0  0
    6.6735   -1.7930   -1.9422 C   0  0  0  0  0
    6.9348   -0.4310   -2.1631 C   0  0  0  0  0
    6.2603    0.5361   -1.4220 C   0  0  0  0  0
    7.3002   -2.7514   -2.7646 N   0  0  0  0  0
    8.4010   -2.4274   -3.5122 N   0  0  0  0  0
    8.6532   -3.5693   -4.1535 C   0  0  0  0  0
    7.6560   -4.5020   -3.8677 C   0  0  0  0  0
    6.7610   -3.9698   -3.0333 N   0  0  0  0  0
    5.6359   -3.5140   -0.3793 C   0  0  0  0  0
    6.6531   -4.1853   -0.1992 O   0  0  0  0  0
    4.3850   -3.9578    0.0112 N   0  0  0  0  0
    4.1772   -5.3005    0.5356 C   0  0  0  0  0
    2.6392   -5.4149    0.5023 C   0  0  0  0  0
    2.2313   -3.9911    0.8819 C   0  0  0  0  0
    3.0606   -3.3678   -0.2457 C   0  0  0  0  0
    2.4894   -4.0608   -1.5071 C   0  0  0  0  0
    2.1579   -5.4744   -0.9651 C   0  0  0  0  0
    1.3053   -3.3794   -1.9288 O   0  0  0  0  0
    0.9853   -3.5865   -3.2552 C   0  0  0  0  0
    1.7541   -4.3914   -4.0173 N   0  0  0  0  0
    1.4054   -4.5166   -5.3187 C   0  0  0  0  0
    0.3109   -3.8829   -5.8842 C   0  0  0  0  0
   -0.4779   -3.0743   -5.0743 C   0  0  0  0  0
   -0.1344   -2.9207   -3.7319 C   0  0  0  0  0
   -0.0954   -4.1075   -7.7102 Br  0  0  0  0  0
    3.9577    0.6252    1.0927 H   0  0  0  0  0
    3.9385    1.7228   -0.2992 H   0  0  0  0  0
    5.2775    1.7884    0.8802 H   0  0  0  0  0
    7.6382   -0.1104   -2.9301 H   0  0  0  0  0
    6.4440    1.5910   -1.6012 H   0  0  0  0  0
    9.5215   -3.6529   -4.7924 H   0  0  0  0  0
    7.5315   -5.5135   -4.2274 H   0  0  0  0  0
    4.5728   -5.3368    1.5560 H   0  0  0  0  0
    4.6827   -6.0464   -0.0856 H   0  0  0  0  0
    2.2382   -6.2120    1.1308 H   0  0  0  0  0
    2.5800   -3.7028    1.8801 H   0  0  0  0  0
    1.1567   -3.8005    0.7972 H   0  0  0  0  0
    3.0239   -2.2812   -0.2783 H   0  0  0  0  0
    3.2665   -4.0771   -2.2819 H   0  0  0  0  0
    1.0813   -5.6771   -1.0087 H   0  0  0  0  0
    2.6815   -6.2541   -1.5273 H   0  0  0  0  0
    2.0588   -5.1571   -5.9037 H   0  0  0  0  0
   -1.3479   -2.5612   -5.4731 H   0  0  0  0  0
   -0.7225   -2.2911   -3.0734 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 47  1  0  0  0
 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3691843

>  <PubChem CID>
86270661

>  <Formula>
C20H19BrN6O2

>  <Molecular Weight>
455.316000

>  <IUPAC Name>
[5-(5-bromopyridin-2-yl)oxy-3-azabicyclo[2.2.1]heptan-3-yl]-[6-methyl-3-(triazol-2-yl)pyridin-2-yl]methanone

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3CC4CC3C(C4)OC5=NC=C(C=C5)Br

>  <Isomeric SMILES>
CC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3CC4CC3C(C4)OC5=NC=C(C=C5)Br

>  <InChI Std. ID>
InChI=1S/C20H19BrN6O2/c1-12-2-4-15(27-23-6-7-24-27)19(25-12)20(28)26-11-13-8-16(26)17(9-13)29-18-5-3-14(21)10-22-18/h2-7,10,13,16-17H,8-9,11H2,1H3

>  <InChI Key>
GOUAQCADINSCHG-UHFFFAOYSA-N

