
 CHEMBL3804910

 66 69  0  0  0  0  0  0  0  0999 V2000
    3.2296    3.3649    0.5973 C   0  0  0  0  0
    2.8662    1.9008    0.8927 C   0  0  0  0  0
    1.3931    1.8413    1.3441 C   0  0  0  0  0
    2.9991    1.0872   -0.4049 C   0  0  0  0  0
    3.7375    1.3257    2.0445 C   0  0  0  0  0
    5.1542    1.2481    1.7795 N   0  0  0  0  0
    5.8280    0.1556    1.2203 C   0  0  0  0  0
    7.1739    0.4698    1.1136 C   0  0  0  0  0
    8.1176   -0.3356    0.6048 N   0  0  0  0  0
    7.6955   -1.5433    0.1542 C   0  0  0  0  0
    6.3316   -1.9088    0.2180 C   0  0  0  0  0
    5.3776   -1.0594    0.7838 C   0  0  0  0  0
    8.6297   -2.4089   -0.4181 N   0  0  0  0  0
    8.4033   -3.8714   -0.2908 C   0  0  0  0  0
    9.7721   -4.5964   -0.1687 C   0  0  0  0  0
   10.6395   -4.2281   -1.3815 C   0  0  0  0  0
   10.8126   -2.6989   -1.4393 C   0  0  0  0  0
   10.0617   -2.0316   -0.2617 C   0  0  0  0  0
   10.5982   -2.6268    1.0687 C   0  0  0  0  0
   10.4550   -4.0870    1.0362 N   0  0  0  0  0
   10.9516   -4.8557    2.0576 C   0  0  0  0  0
   11.4403   -4.3897    3.0767 O   0  0  0  0  0
   10.8759   -6.1788    1.7681 O   0  0  0  0  0
   11.5076   -7.1685    2.6171 C   0  0  0  0  0
   11.3939   -8.4792    1.8243 C   0  0  0  0  0
   12.9948   -6.8647    2.8370 C   0  0  0  0  0
   10.7501   -7.3170    3.9391 C   0  0  0  0  0
    7.3459    1.7580    1.6199 N   0  0  0  0  0
    6.1037    2.2613    2.0449 C   0  0  0  0  0
    5.8872    3.3545    2.5399 O   0  0  0  0  0
    8.6052    2.4405    1.6489 C   0  0  0  0  0
    4.2459    3.4552    0.2006 H   0  0  0  0  0
    3.1604    3.9805    1.5007 H   0  0  0  0  0
    2.5521    3.7952   -0.1493 H   0  0  0  0  0
    1.2355    2.4202    2.2606 H   0  0  0  0  0
    1.0838    0.8087    1.5431 H   0  0  0  0  0
    0.7244    2.2446    0.5751 H   0  0  0  0  0
    4.0129    1.1388   -0.8149 H   0  0  0  0  0
    2.3229    1.4677   -1.1794 H   0  0  0  0  0
    2.7443    0.0348   -0.2419 H   0  0  0  0  0
    3.3856    0.3267    2.3284 H   0  0  0  0  0
    3.6113    1.9590    2.9327 H   0  0  0  0  0
    5.9964   -2.8584   -0.1841 H   0  0  0  0  0
    4.3388   -1.3564    0.8439 H   0  0  0  0  0
    7.8585   -4.2312   -1.1707 H   0  0  0  0  0
    7.8185   -4.1082    0.6072 H   0  0  0  0  0
    9.6179   -5.6776   -0.1177 H   0  0  0  0  0
   10.1740   -4.5866   -2.3071 H   0  0  0  0  0
   11.6225   -4.7084   -1.3081 H   0  0  0  0  0
   11.8793   -2.4466   -1.3984 H   0  0  0  0  0
   10.4307   -2.3222   -2.3960 H   0  0  0  0  0
   10.2318   -0.9502   -0.3122 H   0  0  0  0  0
   11.6577   -2.3862    1.2095 H   0  0  0  0  0
   10.0423   -2.2485    1.9339 H   0  0  0  0  0
   10.3444   -8.7328    1.6351 H   0  0  0  0  0
   11.8628   -9.3169    2.3509 H   0  0  0  0  0
   11.8682   -8.3785    0.8406 H   0  0  0  0  0
   13.1443   -6.0277    3.5263 H   0  0  0  0  0
   13.4793   -6.5893    1.8932 H   0  0  0  0  0
   13.5208   -7.7253    3.2632 H   0  0  0  0  0
   10.7903   -6.4003    4.5352 H   0  0  0  0  0
   11.1642   -8.1304    4.5446 H   0  0  0  0  0
    9.6895   -7.5253    3.7588 H   0  0  0  0  0
    8.4892    3.4282    2.1041 H   0  0  0  0  0
    8.9721    2.5619    0.6259 H   0  0  0  0  0
    9.3222    1.8581    2.2323 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 28  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 26 60  1  0  0  0
 27 61  1  0  0  0
 27 62  1  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3804910

>  <PubChem CID>
67056056

>  <Formula>
C23H35N5O3

>  <Molecular Weight>
429.565000

>  <IUPAC Name>
tert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)CN1C2=C(N=C(C=C2)N3CC4CCC3CN4C(=O)OC(C)(C)C)N(C1=O)C

>  <Isomeric SMILES>
CC(C)(C)CN1C2=C(N=C(C=C2)N3CC4CCC3CN4C(=O)OC(C)(C)C)N(C1=O)C

>  <InChI Std. ID>
InChI=1S/C23H35N5O3/c1-22(2,3)14-28-17-10-11-18(24-19(17)25(7)20(28)29)26-12-16-9-8-15(26)13-27(16)21(30)31-23(4,5)6/h10-11,15-16H,8-9,12-14H2,1-7H3

>  <InChI Key>
FYQHOZQRGLULQN-UHFFFAOYSA-N

