
 CHEMBL3663390

 55 59  0  0  0  0  0  0  0  0999 V2000
    7.1640    1.7075    0.9255 C   0  0  0  0  0
    6.9711    2.9290    0.0450 C   0  0  0  0  0
    5.5762    3.0558   -0.2474 O   0  0  0  0  0
    5.3407    3.9015   -1.3097 C   0  0  0  0  0
    4.2632    4.7851   -1.2641 C   0  0  0  0  0
    4.0378    5.6503   -2.3630 C   0  0  0  0  0
    3.0584    6.6682   -2.4034 C   0  0  0  0  0
    2.8594    7.4487   -3.5462 C   0  0  0  0  0
    3.6523    7.2516   -4.6700 C   0  0  0  0  0
    4.6569    6.2880   -4.6455 C   0  0  0  0  0
    4.8595    5.4945   -3.5018 C   0  0  0  0  0
    5.8767    4.5443   -3.4542 C   0  0  0  0  0
    6.1385    3.7550   -2.3929 N   0  0  0  0  0
    3.4656    4.8372   -0.0250 C   0  0  0  0  0
    3.8756    5.5209    0.9081 O   0  0  0  0  0
    2.3472    4.0264    0.0490 N   0  0  0  0  0
    1.5907    3.8579    1.2719 C   0  0  0  0  0
    0.5741    5.0039    1.1712 C   0  0  0  0  0
    0.3324    5.0926   -0.3533 C   0  0  0  0  0
    1.2551    3.9784   -0.9084 C   0  0  0  0  0
    0.5851    2.6360   -0.5524 C   0  0  0  0  0
    0.8668    2.5309    0.9764 C   0  0  0  0  0
    1.1815    1.4585   -1.3212 C   0  0  0  0  0
    0.3760    0.3126   -1.0250 O   0  0  0  0  0
    1.0051   -0.8961   -1.2284 C   0  0  0  0  0
    0.2010   -2.0237   -1.1693 C   0  0  0  0  0
    0.8015   -3.2715   -1.3040 C   0  0  0  0  0
    2.1791   -3.3459   -1.4773 C   0  0  0  0  0
    2.8985   -2.1628   -1.5220 C   0  0  0  0  0
    2.3399   -0.9397   -1.4092 N   0  0  0  0  0
    8.2191    1.5785    1.1846 H   0  0  0  0  0
    6.8182    0.8069    0.4068 H   0  0  0  0  0
    6.5797    1.7931    1.8468 H   0  0  0  0  0
    7.5895    2.7967   -0.8498 H   0  0  0  0  0
    7.3065    3.8265    0.5784 H   0  0  0  0  0
    2.4504    6.8788   -1.5282 H   0  0  0  0  0
    2.0901    8.2167   -3.5514 H   0  0  0  0  0
    3.5017    7.8590   -5.5593 H   0  0  0  0  0
    5.2862    6.1613   -5.5243 H   0  0  0  0  0
    6.5452    4.3899   -4.2983 H   0  0  0  0  0
    2.1929    3.8594    2.1831 H   0  0  0  0  0
   -0.3445    4.8078    1.7317 H   0  0  0  0  0
    1.0063    5.9432    1.5338 H   0  0  0  0  0
    0.6263    6.0830   -0.7086 H   0  0  0  0  0
   -0.7204    4.9469   -0.6148 H   0  0  0  0  0
    1.5341    4.1095   -1.9547 H   0  0  0  0  0
   -0.4976    2.6624   -0.7317 H   0  0  0  0  0
    1.5230    1.6813    1.2004 H   0  0  0  0  0
   -0.0526    2.4137    1.5589 H   0  0  0  0  0
    2.2340    1.3382   -1.0403 H   0  0  0  0  0
    1.1214    1.6457   -2.4001 H   0  0  0  0  0
   -0.8680   -1.9299   -1.0170 H   0  0  0  0  0
    0.2016   -4.1757   -1.2639 H   0  0  0  0  0
    2.6817   -4.3018   -1.5710 H   0  0  0  0  0
    3.9775   -2.1664   -1.6467 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 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 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>
CHEMBL3663390

>  <PubChem CID>
90413055

>  <Formula>
C24H25N3O3

>  <Molecular Weight>
403.482000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC1=C(C2=CC=CC=C2C=N1)C(=O)N3C4CCC3C(C4)COC5=CC=CC=N5

>  <Isomeric SMILES>
CCOC1=C(C2=CC=CC=C2C=N1)C(=O)N3C4CCC3C(C4)COC5=CC=CC=N5

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

>  <InChI Key>
DQXRZOLGSQYVPN-UHFFFAOYSA-N

