
 CHEMBL3663458

 52 55  0  0  0  0  0  0  0  0999 V2000
    8.0337   -0.1082   -0.2404 C   0  0  0  0  0
    6.6919   -0.6772   -0.6660 C   0  0  0  0  0
    5.6221   -0.1273    0.1003 O   0  0  0  0  0
    4.9812    0.9148   -0.5357 C   0  0  0  0  0
    5.7547    1.8647   -1.1105 N   0  0  0  0  0
    5.1155    2.9351   -1.6264 C   0  0  0  0  0
    3.7392    3.1001   -1.5966 C   0  0  0  0  0
    2.9433    2.1218   -0.9903 C   0  0  0  0  0
    3.5920    0.9924   -0.4621 C   0  0  0  0  0
    2.8724   -0.1159    0.1872 C   0  0  0  0  0
    2.5691   -0.0298    1.3698 O   0  0  0  0  0
    2.6663   -1.2412   -0.6014 N   0  0  0  0  0
    2.1858   -2.4805   -0.0284 C   0  0  0  0  0
    0.6641   -2.2517    0.0233 C   0  0  0  0  0
    0.4306   -1.3215   -1.1878 C   0  0  0  0  0
    1.8468   -1.2179   -1.7998 C   0  0  0  0  0
    2.1627   -2.5892   -2.4358 C   0  0  0  0  0
    2.5086   -3.4454   -1.1825 C   0  0  0  0  0
    3.3000   -2.5061   -3.4622 C   0  0  0  0  0
    3.0110   -3.3612   -4.5804 O   0  0  0  0  0
    2.0744   -2.8395   -5.4570 C   0  0  0  0  0
    1.5108   -3.7307   -6.3554 C   0  0  0  0  0
    0.5452   -3.2575   -7.2399 C   0  0  0  0  0
    0.1947   -1.9113   -7.2048 C   0  0  0  0  0
    0.8201   -1.0957   -6.2769 C   0  0  0  0  0
    1.7453   -1.5304   -5.3920 N   0  0  0  0  0
    1.4557    2.2842   -0.9768 C   0  0  0  0  0
    8.1636   -0.1837    0.8442 H   0  0  0  0  0
    8.1191    0.9512   -0.4992 H   0  0  0  0  0
    8.8491   -0.6453   -0.7333 H   0  0  0  0  0
    6.6918   -1.7529   -0.4550 H   0  0  0  0  0
    6.5290   -0.5743   -1.7460 H   0  0  0  0  0
    5.7599    3.6867   -2.0742 H   0  0  0  0  0
    3.2962    3.9910   -2.0374 H   0  0  0  0  0
    2.6399   -2.7407    0.9303 H   0  0  0  0  0
    0.0954   -3.1837   -0.0472 H   0  0  0  0  0
    0.3714   -1.7395    0.9465 H   0  0  0  0  0
    0.0771   -0.3465   -0.8367 H   0  0  0  0  0
   -0.3136   -1.7193   -1.8847 H   0  0  0  0  0
    1.9831   -0.3482   -2.4444 H   0  0  0  0  0
    1.2652   -3.0055   -2.9095 H   0  0  0  0  0
    3.5700   -3.7181   -1.1601 H   0  0  0  0  0
    1.9203   -4.3673   -1.1386 H   0  0  0  0  0
    4.2424   -2.8677   -3.0375 H   0  0  0  0  0
    3.5086   -1.4821   -3.7970 H   0  0  0  0  0
    1.8053   -4.7740   -6.3557 H   0  0  0  0  0
    0.0732   -3.9302   -7.9484 H   0  0  0  0  0
   -0.5473   -1.5089   -7.8859 H   0  0  0  0  0
    0.5857   -0.0367   -6.2179 H   0  0  0  0  0
    1.0090    1.8562   -0.0751 H   0  0  0  0  0
    1.0183    1.8062   -1.8588 H   0  0  0  0  0
    1.1798    3.3442   -0.9937 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  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
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663458

>  <PubChem CID>
90411865

>  <Formula>
C21H25N3O3

>  <Molecular Weight>
367.449000

>  <IUPAC Name>
(2-ethoxy-4-methylpyridin-3-yl)-[3-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC1=NC=CC(=C1C(=O)N2C3CCC2C(C3)COC4=CC=CC=N4)C

>  <Isomeric SMILES>
CCOC1=NC=CC(=C1C(=O)N2C3CCC2C(C3)COC4=CC=CC=N4)C

>  <InChI Std. ID>
InChI=1S/C21H25N3O3/c1-3-26-20-19(14(2)9-11-23-20)21(25)24-16-7-8-17(24)15(12-16)13-27-18-6-4-5-10-22-18/h4-6,9-11,15-17H,3,7-8,12-13H2,1-2H3

>  <InChI Key>
FZMWFGXVRUFCCE-UHFFFAOYSA-N

