
 CHEMBL3977337

 55 59  0  0  0  0  0  0  0  0999 V2000
    1.8371    2.2426    3.6177 C   0  0  0  0  0
    2.4344    2.8398    2.3567 C   0  0  0  0  0
    1.3991    3.5136    1.6394 O   0  0  0  0  0
    1.8432    4.1784    0.5129 C   0  0  0  0  0
    0.9312    4.9242   -0.2417 C   0  0  0  0  0
    1.3950    5.5604   -1.4328 C   0  0  0  0  0
    0.6042    6.3410   -2.3163 C   0  0  0  0  0
    1.1382    6.9209   -3.4741 C   0  0  0  0  0
    2.4801    6.7475   -3.7871 C   0  0  0  0  0
    3.2891    5.9964   -2.9414 C   0  0  0  0  0
    2.7592    5.4098   -1.7775 C   0  0  0  0  0
    3.5712    4.6553   -0.9365 C   0  0  0  0  0
    3.1519    4.0497    0.1920 N   0  0  0  0  0
   -0.5092    4.9450    0.1345 C   0  0  0  0  0
   -1.3513    4.7061   -0.7300 O   0  0  0  0  0
   -0.8669    5.2018    1.4423 N   0  0  0  0  0
   -0.2004    6.0291    2.4288 C   0  0  0  0  0
   -0.9508    7.3584    2.2331 C   0  0  0  0  0
   -2.3775    6.8854    1.8631 C   0  0  0  0  0
   -2.2385    5.3497    1.8862 C   0  0  0  0  0
   -2.1273    4.8984    3.3578 C   0  0  0  0  0
   -0.6968    5.3830    3.7359 C   0  0  0  0  0
   -2.2764    3.3787    3.5024 C   0  0  0  0  0
   -2.1738    2.9922    4.8792 O   0  0  0  0  0
   -3.3741    2.9073    5.5567 C   0  0  0  0  0
   -3.3083    2.4277    6.8569 C   0  0  0  0  0
   -4.4893    2.3167    7.5853 C   0  0  0  0  0
   -5.6895    2.6878    6.9901 C   0  0  0  0  0
   -5.6544    3.1631    5.6886 C   0  0  0  0  0
   -4.5228    3.2894    4.9601 N   0  0  0  0  0
    1.5625    3.0335    4.3221 H   0  0  0  0  0
    2.5564    1.5846    4.1128 H   0  0  0  0  0
    0.9264    1.6787    3.3934 H   0  0  0  0  0
    2.8502    2.0333    1.7418 H   0  0  0  0  0
    3.2273    3.5417    2.6439 H   0  0  0  0  0
   -0.4550    6.4974   -2.1167 H   0  0  0  0  0
    0.4983    7.5015   -4.1343 H   0  0  0  0  0
    2.8951    7.1914   -4.6890 H   0  0  0  0  0
    4.3384    5.8655   -3.1998 H   0  0  0  0  0
    4.6254    4.5036   -1.1571 H   0  0  0  0  0
    0.8823    6.1170    2.3336 H   0  0  0  0  0
   -0.9367    7.9912    3.1258 H   0  0  0  0  0
   -0.5243    7.9269    1.3988 H   0  0  0  0  0
   -2.6331    7.2404    0.8585 H   0  0  0  0  0
   -3.1339    7.2557    2.5621 H   0  0  0  0  0
   -2.9818    4.8234    1.2830 H   0  0  0  0  0
   -2.8698    5.3964    3.9920 H   0  0  0  0  0
   -0.0576    4.5416    4.0147 H   0  0  0  0  0
   -0.7089    6.0877    4.5735 H   0  0  0  0  0
   -1.4578    2.8688    2.9801 H   0  0  0  0  0
   -3.1952    3.0095    3.0298 H   0  0  0  0  0
   -2.3565    2.1422    7.2899 H   0  0  0  0  0
   -4.4726    1.9409    8.6043 H   0  0  0  0  0
   -6.6290    2.6081    7.5258 H   0  0  0  0  0
   -6.5669    3.4622    5.1804 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>
CHEMBL3977337

>  <PubChem CID>
90411329

>  <Formula>
C24H25N3O3

>  <Molecular Weight>
403.482000

>  <IUPAC Name>
(3-ethoxyisoquinolin-4-yl)-[(1R,3R,4S)-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)N3[C@@H]4CC[C@H]3[C@@H](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/t17-,18+,20-/m0/s1

>  <InChI Key>
DQXRZOLGSQYVPN-NSHGMRRFSA-N

