
 CHEMBL3659243

 55 59  0  0  0  0  0  0  0  0999 V2000
    7.2192    4.9478    0.9808 C   0  0  0  0  0
    7.2929    3.7841    0.0074 C   0  0  0  0  0
    5.9804    3.3820   -0.4135 O   0  0  0  0  0
    5.5590    3.9832   -1.5729 C   0  0  0  0  0
    4.3527    4.7106   -1.5927 C   0  0  0  0  0
    3.9158    5.3673   -2.7537 C   0  0  0  0  0
    4.6850    5.1911   -3.9291 C   0  0  0  0  0
    4.2685    5.8140   -5.1136 C   0  0  0  0  0
    3.1221    6.5939   -5.1248 C   0  0  0  0  0
    2.4321    6.7306   -3.9419 C   0  0  0  0  0
    2.8071    6.1448   -2.7840 N   0  0  0  0  0
    5.8464    4.4054   -3.9239 C   0  0  0  0  0
    6.2791    3.7993   -2.7511 C   0  0  0  0  0
    3.6059    4.8505   -0.3221 C   0  0  0  0  0
    4.0913    5.5441    0.5702 O   0  0  0  0  0
    2.4614    4.0797   -0.1372 N   0  0  0  0  0
    1.7102    4.1435    1.1000 C   0  0  0  0  0
    0.7669    5.3297    0.8351 C   0  0  0  0  0
    0.5210    5.2189   -0.6862 C   0  0  0  0  0
    1.3526    3.9688   -1.0689 C   0  0  0  0  0
    0.5855    2.7471   -0.5139 C   0  0  0  0  0
    0.8968    2.8405    1.0085 C   0  0  0  0  0
    1.0445    1.4240   -1.1379 C   0  0  0  0  0
   -0.0672    0.5136   -1.1944 O   0  0  0  0  0
   -0.8917    0.7104   -2.2879 C   0  0  0  0  0
   -2.1865    0.2256   -2.1843 C   0  0  0  0  0
   -3.0462    0.4007   -3.2664 C   0  0  0  0  0
   -2.5772    1.0286   -4.4124 C   0  0  0  0  0
   -1.2633    1.4688   -4.4270 C   0  0  0  0  0
   -0.4128    1.3316   -3.3874 N   0  0  0  0  0
    8.2163    5.2057    1.3498 H   0  0  0  0  0
    6.5813    4.6994    1.8344 H   0  0  0  0  0
    6.7921    5.8333    0.4995 H   0  0  0  0  0
    7.7386    2.9223    0.5156 H   0  0  0  0  0
    7.9593    4.0364   -0.8251 H   0  0  0  0  0
    4.8361    5.6962   -6.0335 H   0  0  0  0  0
    2.7812    7.0832   -6.0296 H   0  0  0  0  0
    1.5279    7.3298   -3.8831 H   0  0  0  0  0
    6.4254    4.2641   -4.8338 H   0  0  0  0  0
    7.1724    3.1811   -2.7669 H   0  0  0  0  0
    2.3183    4.2422    2.0020 H   0  0  0  0  0
   -0.1596    5.2765    1.4149 H   0  0  0  0  0
    1.2603    6.2820    1.0607 H   0  0  0  0  0
    0.8892    6.1252   -1.1733 H   0  0  0  0  0
   -0.5411    5.1189   -0.9316 H   0  0  0  0  0
    1.6151    3.9078   -2.1249 H   0  0  0  0  0
   -0.4934    2.8711   -0.6699 H   0  0  0  0  0
    1.5001    1.9930    1.3525 H   0  0  0  0  0
   -0.0156    2.8721    1.6130 H   0  0  0  0  0
    1.8075    0.9395   -0.5191 H   0  0  0  0  0
    1.5142    1.5554   -2.1195 H   0  0  0  0  0
   -2.5209   -0.2626   -1.2772 H   0  0  0  0  0
   -4.0723    0.0460   -3.2143 H   0  0  0  0  0
   -3.2174    1.1719   -5.2777 H   0  0  0  0  0
   -0.8455    1.9572   -5.3033 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  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
  4 13  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 40  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 17 41  1  0  0  0
 18 19  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
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3659243

>  <PubChem CID>
90413762

>  <Formula>
C24H25N3O3

>  <Molecular Weight>
403.482000

>  <IUPAC Name>
(7-ethoxyquinolin-8-yl)-[3-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC1=C(C2=C(C=CC=N2)C=C1)C(=O)N3C4CCC3C(C4)COC5=CC=CC=N5

>  <Isomeric SMILES>
CCOC1=C(C2=C(C=CC=N2)C=C1)C(=O)N3C4CCC3C(C4)COC5=CC=CC=N5

>  <InChI Std. ID>
InChI=1S/C24H25N3O3/c1-2-29-20-11-8-16-6-5-13-26-23(16)22(20)24(28)27-18-9-10-19(27)17(14-18)15-30-21-7-3-4-12-25-21/h3-8,11-13,17-19H,2,9-10,14-15H2,1H3

>  <InChI Key>
GMTZECCVYNQQFY-UHFFFAOYSA-N

