
 CHEMBL1822299

 74 78  0  0  0  0  0  0  0  0999 V2000
   12.8468    6.7439    1.2425 C   0  0  0  0  0
   12.0591    7.0486   -0.0354 C   0  0  0  0  0
   11.8953    8.5695   -0.1699 C   0  0  0  0  0
   12.7819    6.5277   -1.2828 C   0  0  0  0  0
   10.7033    6.5345    0.0566 O   0  0  0  0  0
   10.4693    5.2028    0.0815 C   0  0  0  0  0
   11.3170    4.3230    0.0471 O   0  0  0  0  0
    9.1304    4.9932    0.0960 N   0  0  0  0  0
    8.4735    3.6873   -0.0937 C   0  0  0  0  0
    8.9613    2.6443    0.9301 C   0  0  0  0  0
    7.8279    1.6347    1.0161 C   0  0  0  0  0
    6.5570    2.4595    0.8655 C   0  0  0  0  0
    6.9785    3.8071    0.2754 C   0  0  0  0  0
    8.6081    3.1979   -1.5671 C   0  0  0  0  0
    9.9724    2.9056   -1.9701 N   0  0  0  0  0
   10.2907    2.6699   -3.2795 C   0  0  0  0  0
    9.4191    2.6249   -4.1458 O   0  0  0  0  0
   11.6420    2.4682   -3.5559 N   0  0  0  0  0
   12.7160    2.7544   -2.6056 C   0  0  0  0  0
   13.9860    1.9562   -2.8789 C   0  0  0  0  0
   14.4436    2.0584   -4.3341 C   0  0  0  0  0
   13.2835    1.6649   -5.2521 C   0  0  0  0  0
   12.0180    2.4694   -4.9707 C   0  0  0  0  0
   15.0228    3.3893   -4.6964 C   0  0  0  0  0
   15.4485    3.8138   -5.8628 N   0  0  0  0  0
   15.9616    5.0650   -5.5684 C   0  0  0  0  0
   15.8374    5.4007   -4.2707 N   0  0  0  0  0
   15.2268    4.2939   -3.6962 O   0  0  0  0  0
   16.6208    5.9177   -6.5635 C   0  0  0  0  0
   16.4237    5.6072   -7.8714 N   0  0  0  0  0
   17.0304    6.3543   -8.8097 C   0  0  0  0  0
   16.8336    6.0576  -10.1512 C   0  0  0  0  0
   17.4448    6.8001  -11.1668 C   0  0  0  0  0
   18.2773    7.8650  -10.8417 C   0  0  0  0  0
   18.4916    8.1867   -9.5035 C   0  0  0  0  0
   17.8706    7.4409   -8.4865 C   0  0  0  0  0
   18.0602    7.7446   -7.1352 C   0  0  0  0  0
   17.4261    6.9795   -6.1619 C   0  0  0  0  0
   12.9875    5.6682    1.3875 H   0  0  0  0  0
   12.3120    7.1096    2.1261 H   0  0  0  0  0
   13.8382    7.2089    1.2189 H   0  0  0  0  0
   11.3809    8.9860    0.7037 H   0  0  0  0  0
   11.2778    8.8180   -1.0412 H   0  0  0  0  0
   12.8613    9.0744   -0.2748 H   0  0  0  0  0
   13.0859    5.4854   -1.1602 H   0  0  0  0  0
   13.6932    7.0994   -1.4880 H   0  0  0  0  0
   12.1318    6.5745   -2.1635 H   0  0  0  0  0
    8.5825    5.8347   -0.0488 H   0  0  0  0  0
    9.1080    3.1113    1.9130 H   0  0  0  0  0
    9.9046    2.1625    0.6563 H   0  0  0  0  0
    7.9026    0.9077    0.1992 H   0  0  0  0  0
    7.8469    1.0744    1.9558 H   0  0  0  0  0
    5.8335    1.9471    0.2230 H   0  0  0  0  0
    6.0774    2.6113    1.8393 H   0  0  0  0  0
    6.3544    4.0822   -0.5824 H   0  0  0  0  0
    6.8236    4.5853    1.0350 H   0  0  0  0  0
    8.2183    3.9681   -2.2454 H   0  0  0  0  0
    8.0200    2.2901   -1.7450 H   0  0  0  0  0
   10.6964    3.2155   -1.3357 H   0  0  0  0  0
   12.4100    2.5225   -1.5844 H   0  0  0  0  0
   12.9040    3.8302   -2.6627 H   0  0  0  0  0
   14.7773    2.2749   -2.1892 H   0  0  0  0  0
   13.7840    0.9012   -2.6507 H   0  0  0  0  0
   15.2513    1.3283   -4.4796 H   0  0  0  0  0
   13.5614    1.7708   -6.3074 H   0  0  0  0  0
   13.0605    0.6012   -5.0921 H   0  0  0  0  0
   12.1488    3.5166   -5.2729 H   0  0  0  0  0
   11.2031    2.0619   -5.5791 H   0  0  0  0  0
   16.1852    5.2246  -10.4136 H   0  0  0  0  0
   17.2678    6.5411  -12.2075 H   0  0  0  0  0
   18.7571    8.4434  -11.6269 H   0  0  0  0  0
   19.1442    9.0213   -9.2572 H   0  0  0  0  0
   18.6991    8.5704   -6.8330 H   0  0  0  0  0
   17.5748    7.2074   -5.1110 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
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  4 45  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 10 50  1  0  0  0
 11 12  1  0  0  0
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 14 58  1  0  0  0
 15 16  1  0  0  0
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 16 18  1  0  0  0
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 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
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 23 67  1  0  0  0
 23 68  1  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 29 38  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 36  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 69  1  0  0  0
 33 34  2  0  0  0
 33 70  1  0  0  0
 34 35  1  0  0  0
 34 71  1  0  0  0
 35 36  2  0  0  0
 35 72  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 73  1  0  0  0
 38 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1822299

>  <PubChem CID>
56658170

>  <Formula>
C28H36N6O4

>  <Molecular Weight>
520.634000

>  <IUPAC Name>
tert-butyl N-[1-[[[4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]amino]methyl]cyclopentyl]carbamate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC1(CCCC1)CNC(=O)N2CCC(CC2)C3=NC(=NO3)C4=NC5=CC=CC=C5C=C4

>  <Isomeric SMILES>
CC(C)(C)OC(=O)NC1(CCCC1)CNC(=O)N2CCC(CC2)C3=NC(=NO3)C4=NC5=CC=CC=C5C=C4

>  <InChI Std. ID>
InChI=1S/C28H36N6O4/c1-27(2,3)37-26(36)32-28(14-6-7-15-28)18-29-25(35)34-16-12-20(13-17-34)24-31-23(33-38-24)22-11-10-19-8-4-5-9-21(19)30-22/h4-5,8-11,20H,6-7,12-18H2,1-3H3,(H,29,35)(H,32,36)

>  <InChI Key>
BMGRENOKTUXRPE-UHFFFAOYSA-N

