
 CHEMBL3949905

 60 64  0  0  0  0  0  0  0  0999 V2000
    6.8959   -3.2487    4.2020 C   0  0  0  0  0
    7.7405   -3.3923    2.9396 C   0  0  0  0  0
    7.8488   -4.8548    2.5268 C   0  0  0  0  0
    7.0671   -2.6929    1.8859 O   0  0  0  0  0
    7.7038   -1.6462    1.2800 C   0  0  0  0  0
    6.8922   -0.6179    0.7806 C   0  0  0  0  0
    7.4687    0.4862    0.1322 C   0  0  0  0  0
    8.8577    0.5771   -0.0393 C   0  0  0  0  0
    9.6537   -0.4760    0.4319 C   0  0  0  0  0
    9.0836   -1.5831    1.0747 C   0  0  0  0  0
    9.4804    1.7329   -0.6748 C   0  0  0  0  0
   10.7478    1.9934   -0.9049 N   0  0  0  0  0
   10.7026    3.2674   -1.4396 C   0  0  0  0  0
    9.4575    3.7480   -1.5811 N   0  0  0  0  0
    8.6500    2.7396   -1.0724 O   0  0  0  0  0
   11.9128    3.9990   -1.7920 C   0  0  0  0  0
   12.0089    5.3896   -1.7310 C   0  0  0  0  0
   10.9620    6.4041   -1.3723 C   0  0  0  0  0
   11.5982    7.6736   -1.9499 C   0  0  0  0  0
   13.1230    7.5433   -1.7081 C   0  0  0  0  0
   13.2302    6.0486   -1.9808 C   0  0  0  0  0
   14.3473    5.3396   -2.4006 C   0  0  0  0  0
   14.2581    3.9521   -2.5028 C   0  0  0  0  0
   13.0621    3.2891   -2.1823 C   0  0  0  0  0
   13.5287    7.8965   -0.3267 N   0  0  0  0  0
   14.9574    7.6599   -0.0471 C   0  0  0  0  0
   15.8960    8.6380   -0.7599 C   0  0  0  0  0
   15.5334   10.0840   -0.4362 C   0  0  0  0  0
   14.0439   10.3386   -0.6443 C   0  0  0  0  0
   13.2000    9.2782    0.0661 C   0  0  0  0  0
    5.4643   -0.6628    0.9258 C   0  0  0  0  0
    4.3084   -0.6577    1.0232 N   0  0  0  0  0
    6.8333   -2.1955    4.4972 H   0  0  0  0  0
    7.3244   -3.8163    5.0338 H   0  0  0  0  0
    5.8687   -3.5901    4.0334 H   0  0  0  0  0
    8.7368   -2.9957    3.1603 H   0  0  0  0  0
    6.8587   -5.2795    2.3252 H   0  0  0  0  0
    8.3342   -5.4536    3.3032 H   0  0  0  0  0
    8.4251   -4.9491    1.6003 H   0  0  0  0  0
    6.8178    1.2804   -0.2347 H   0  0  0  0  0
   10.7353   -0.4417    0.2987 H   0  0  0  0  0
    9.7419   -2.3889    1.3862 H   0  0  0  0  0
   10.8395    6.4664   -0.2865 H   0  0  0  0  0
    9.9996    6.2261   -1.8566 H   0  0  0  0  0
   11.1319    8.5799   -1.5589 H   0  0  0  0  0
   11.4179    7.6993   -3.0363 H   0  0  0  0  0
   13.6636    8.1165   -2.4690 H   0  0  0  0  0
   15.2804    5.8476   -2.6226 H   0  0  0  0  0
   15.1262    3.3752   -2.8126 H   0  0  0  0  0
   13.0340    2.2023   -2.2447 H   0  0  0  0  0
   15.2505    6.6303   -0.2689 H   0  0  0  0  0
   15.1129    7.7528    1.0367 H   0  0  0  0  0
   16.9299    8.4446   -0.4517 H   0  0  0  0  0
   15.8578    8.4813   -1.8441 H   0  0  0  0  0
   15.7913   10.2936    0.6096 H   0  0  0  0  0
   16.1237   10.7697   -1.0536 H   0  0  0  0  0
   13.7871   11.3311   -0.2562 H   0  0  0  0  0
   13.8145   10.3504   -1.7161 H   0  0  0  0  0
   13.3597    9.3710    1.1495 H   0  0  0  0  0
   12.1377    9.5002   -0.0629 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 16 24  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
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 26 27  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
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 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 32  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3949905

>  <PubChem CID>
52938425

>  <Formula>
C26H28N4O2

>  <Molecular Weight>
428.536000

>  <IUPAC Name>
5-[3-(1-piperidin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)N5CCCCC5)C#N

>  <Isomeric SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)N5CCCCC5)C#N

>  <InChI Std. ID>
InChI=1S/C26H28N4O2/c1-17(2)31-24-12-9-18(15-19(24)16-27)26-28-25(29-32-26)22-8-6-7-21-20(22)10-11-23(21)30-13-4-3-5-14-30/h6-9,12,15,17,23H,3-5,10-11,13-14H2,1-2H3

>  <InChI Key>
AFXKYOCRULMIAP-UHFFFAOYSA-N

