
 CHEMBL3659219

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.9194   -9.4309    2.4065 C   0  0  0  0  0
    2.3932   -8.1343    1.7675 C   0  0  0  0  0
    3.1339   -8.4581    0.5982 O   0  0  0  0  0
    3.3251   -7.5347   -0.3884 C   0  0  0  0  0
    3.0304   -6.1717   -0.4761 C   0  0  0  0  0
    3.2463   -5.4258   -1.6067 N   0  0  0  0  0
    3.7826   -6.0355   -2.6854 C   0  0  0  0  0
    4.1360   -7.3733   -2.6801 C   0  0  0  0  0
    3.9042   -8.1180   -1.5250 C   0  0  0  0  0
    3.9645   -5.2065   -3.9222 C   0  0  0  0  0
    2.4915   -5.3593    0.6582 C   0  0  0  0  0
    3.0608   -5.3684    1.7480 O   0  0  0  0  0
    1.3343   -4.6416    0.4569 N   0  0  0  0  0
    0.6353   -4.2294   -0.7426 C   0  0  0  0  0
   -0.8197   -4.4870   -0.3153 C   0  0  0  0  0
   -0.7766   -4.2287    1.2096 C   0  0  0  0  0
    0.6843   -3.8035    1.4373 C   0  0  0  0  0
    0.8750   -2.3997    0.8229 C   0  0  0  0  0
    0.8969   -2.7091   -0.7054 C   0  0  0  0  0
    2.1634   -1.7335    1.3122 C   0  0  0  0  0
    2.2152   -0.4047    0.7770 O   0  0  0  0  0
    3.3304    0.2972    1.1913 C   0  0  0  0  0
    4.2226   -0.2829    2.0215 N   0  0  0  0  0
    5.2989    0.4586    2.3751 C   0  0  0  0  0
    5.5151    1.7563    1.9384 C   0  0  0  0  0
    4.5774    2.3353    1.0915 C   0  0  0  0  0
    3.4610    1.5912    0.7093 C   0  0  0  0  0
    7.0458    2.7139    2.4776 Br  0  0  0  0  0
    1.2795   -9.9870    1.7148 H   0  0  0  0  0
    1.3571   -9.2270    3.3212 H   0  0  0  0  0
    2.7685  -10.0775    2.6488 H   0  0  0  0  0
    3.0476   -7.6222    2.4783 H   0  0  0  0  0
    1.5081   -7.5342    1.5347 H   0  0  0  0  0
    4.5747   -7.8430   -3.5540 H   0  0  0  0  0
    4.1667   -9.1738   -1.5111 H   0  0  0  0  0
    3.6770   -4.1670   -3.7389 H   0  0  0  0  0
    3.3352   -5.5967   -4.7297 H   0  0  0  0  0
    5.0119   -5.2214   -4.2415 H   0  0  0  0  0
    0.9150   -4.7159   -1.6756 H   0  0  0  0  0
   -1.5368   -3.8410   -0.8304 H   0  0  0  0  0
   -1.0988   -5.5310   -0.5020 H   0  0  0  0  0
   -0.9930   -5.1621    1.7425 H   0  0  0  0  0
   -1.5027   -3.4749    1.5289 H   0  0  0  0  0
    1.0380   -3.9242    2.4629 H   0  0  0  0  0
    0.0311   -1.7394    1.0561 H   0  0  0  0  0
    1.8761   -2.4773   -1.1416 H   0  0  0  0  0
    0.1358   -2.1406   -1.2485 H   0  0  0  0  0
    3.0405   -2.3085    0.9876 H   0  0  0  0  0
    2.1384   -1.6875    2.4082 H   0  0  0  0  0
    5.9984   -0.0430    3.0373 H   0  0  0  0  0
    4.7039    3.3498    0.7252 H   0  0  0  0  0
    2.7109    2.0103    0.0476 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 35  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 17  1  0  0  0
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 14 19  1  0  0  0
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 17 18  1  0  0  0
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 19 46  1  0  0  0
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 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
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 27 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3659219

>  <PubChem CID>
90411715

>  <Formula>
C21H24BrN3O3

>  <Molecular Weight>
446.345000

>  <IUPAC Name>
[3-[(5-bromopyridin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methylpyridin-2-yl)methanone

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC1=C(N=C(C=C1)C)C(=O)N2C3CCC2C(C3)COC4=NC=C(C=C4)Br

>  <Isomeric SMILES>
CCOC1=C(N=C(C=C1)C)C(=O)N2C3CCC2C(C3)COC4=NC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C21H24BrN3O3/c1-3-27-18-8-4-13(2)24-20(18)21(26)25-16-6-7-17(25)14(10-16)12-28-19-9-5-15(22)11-23-19/h4-5,8-9,11,14,16-17H,3,6-7,10,12H2,1-2H3

>  <InChI Key>
AVLWQXTVVHIWGD-UHFFFAOYSA-N

