
 CHEMBL3663395

 52 56  0  0  0  0  0  0  0  0999 V2000
   -4.6212    6.2431   -3.4601 C   0  0  0  0  0
   -4.3109    5.2642   -2.4727 O   0  0  0  0  0
   -3.4718    5.6513   -1.4584 C   0  0  0  0  0
   -2.7829    4.6467   -0.7375 C   0  0  0  0  0
   -1.9212    4.9675    0.3303 C   0  0  0  0  0
   -1.8324    6.3240    0.7138 C   0  0  0  0  0
   -1.0469    6.6685    1.8221 C   0  0  0  0  0
   -0.3573    5.6892    2.5216 C   0  0  0  0  0
   -0.4562    4.3945    2.0681 C   0  0  0  0  0
   -1.2040    4.0338    1.0017 N   0  0  0  0  0
   -2.5229    7.3177    0.0093 C   0  0  0  0  0
   -3.3299    6.9858   -1.0739 C   0  0  0  0  0
   -2.9213    3.2209   -1.1552 C   0  0  0  0  0
   -2.7413    2.9207   -2.3354 O   0  0  0  0  0
   -3.2281    2.2706   -0.2028 N   0  0  0  0  0
   -3.7950    2.4019    1.1234 C   0  0  0  0  0
   -5.2417    1.9368    0.8657 C   0  0  0  0  0
   -5.0742    0.9244   -0.2943 C   0  0  0  0  0
   -3.5451    0.8843   -0.4757 C   0  0  0  0  0
   -2.9567    0.1747    0.7675 C   0  0  0  0  0
   -3.0338    1.2836    1.8537 C   0  0  0  0  0
   -1.5365   -0.3511    0.5363 C   0  0  0  0  0
   -0.9241   -0.8193    1.7457 O   0  0  0  0  0
   -1.3771   -2.0371    2.2116 C   0  0  0  0  0
   -0.8665   -2.4482    3.4338 C   0  0  0  0  0
   -1.3386   -3.6358    3.9847 C   0  0  0  0  0
   -2.2974   -4.3687    3.2952 C   0  0  0  0  0
   -2.7349   -3.8859    2.0718 C   0  0  0  0  0
   -2.2932   -2.7385    1.5118 N   0  0  0  0  0
   -5.0891    5.7330   -4.3080 H   0  0  0  0  0
   -3.7203    6.7464   -3.8305 H   0  0  0  0  0
   -5.3432    6.9689   -3.0718 H   0  0  0  0  0
   -0.9743    7.7021    2.1526 H   0  0  0  0  0
    0.2434    5.9311    3.3898 H   0  0  0  0  0
    0.0663    3.5799    2.5621 H   0  0  0  0  0
   -2.4407    8.3626    0.3020 H   0  0  0  0  0
   -3.8540    7.7894   -1.5820 H   0  0  0  0  0
   -3.7353    3.3840    1.5916 H   0  0  0  0  0
   -5.7013    1.4856    1.7505 H   0  0  0  0  0
   -5.8688    2.7723    0.5364 H   0  0  0  0  0
   -5.5632    1.3133   -1.1946 H   0  0  0  0  0
   -5.5078   -0.0530   -0.0619 H   0  0  0  0  0
   -3.2146    0.5093   -1.4465 H   0  0  0  0  0
   -3.6004   -0.6583    1.0688 H   0  0  0  0  0
   -2.0313    1.6225    2.1373 H   0  0  0  0  0
   -3.5455    0.9413    2.7581 H   0  0  0  0  0
   -0.8980    0.4612    0.1683 H   0  0  0  0  0
   -1.5119   -1.1257   -0.2412 H   0  0  0  0  0
   -0.1271   -1.8470    3.9497 H   0  0  0  0  0
   -0.9669   -3.9805    4.9452 H   0  0  0  0  0
   -2.6947   -5.2928    3.6998 H   0  0  0  0  0
   -3.4815   -4.4238    1.4947 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
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 28 29  2  0  0  0
 28 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663395

>  <PubChem CID>
90411953

>  <Formula>
C23H23N3O3

>  <Molecular Weight>
389.455000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C2=C(C=CC=N2)C=C1)C(=O)N3C4CCC3C(C4)COC5=CC=CC=N5

>  <Isomeric SMILES>
COC1=C(C2=C(C=CC=N2)C=C1)C(=O)N3C4CCC3C(C4)COC5=CC=CC=N5

>  <InChI Std. ID>
InChI=1S/C23H23N3O3/c1-28-19-10-7-15-5-4-12-25-22(15)21(19)23(27)26-17-8-9-18(26)16(13-17)14-29-20-6-2-3-11-24-20/h2-7,10-12,16-18H,8-9,13-14H2,1H3

>  <InChI Key>
GAQMSECBJOFMLH-UHFFFAOYSA-N

