
 CHEMBL1771081

 59 61  0  0  0  0  0  0  0  0999 V2000
   -0.5118    4.3340    2.6404 C   0  0  0  0  0
    0.8067    5.0424    2.5611 C   0  0  0  0  0
    1.7023    4.7365    1.5548 C   0  0  0  0  0
    2.8849    5.4577    1.5024 C   0  0  0  0  0
    3.1641    6.4140    2.4009 N   0  0  0  0  0
    2.2414    6.6272    3.3570 C   0  0  0  0  0
    1.0648    5.9854    3.4846 N   0  0  0  0  0
    2.5475    7.6303    4.3418 C   0  0  0  0  0
    2.8010    8.4406    5.1402 N   0  0  0  0  0
    3.7922    5.1704    0.4587 N   0  0  0  0  0
    4.6221    4.0027    0.7995 C   0  0  0  0  0
    5.4864    3.6254   -0.4072 C   0  0  0  0  0
    6.3568    4.7991   -0.9091 C   0  0  0  0  0
    5.4080    5.9899   -1.1773 C   0  0  0  0  0
    4.5731    6.3497    0.0549 C   0  0  0  0  0
    7.5417    5.1614    0.0471 C   0  0  0  0  0
    8.4930    3.9856    0.3450 C   0  0  0  0  0
    9.2996    3.5564   -0.8776 C   0  0  0  0  0
    9.9710    4.6706   -1.5369 N   0  0  0  0  0
    9.2125    5.9044   -1.7302 C   0  0  0  0  0
    8.4255    6.3069   -0.4857 C   0  0  0  0  0
   11.0473    4.3596   -2.3646 C   0  0  0  0  0
   11.6113    3.2729   -2.3641 O   0  0  0  0  0
   11.3761    5.3919   -3.1830 O   0  0  0  0  0
   12.4512    5.2806   -4.1492 C   0  0  0  0  0
   12.4449    6.6297   -4.8847 C   0  0  0  0  0
   13.8027    5.1054   -3.4506 C   0  0  0  0  0
   12.1834    4.1696   -5.1708 C   0  0  0  0  0
   -1.0926    4.6862    3.4990 H   0  0  0  0  0
   -0.3586    3.2562    2.7504 H   0  0  0  0  0
   -1.0959    4.5240    1.7343 H   0  0  0  0  0
    1.4808    3.9835    0.8080 H   0  0  0  0  0
    3.9923    3.1390    1.0478 H   0  0  0  0  0
    5.2536    4.2113    1.6724 H   0  0  0  0  0
    6.0911    2.7442   -0.1762 H   0  0  0  0  0
    4.8205    3.3195   -1.2264 H   0  0  0  0  0
    6.7737    4.4942   -1.8764 H   0  0  0  0  0
    5.9503    6.8698   -1.5334 H   0  0  0  0  0
    4.7265    5.7124   -1.9935 H   0  0  0  0  0
    5.2231    6.7051    0.8639 H   0  0  0  0  0
    3.8974    7.1710   -0.2162 H   0  0  0  0  0
    7.1272    5.4887    1.0078 H   0  0  0  0  0
    7.9580    3.1285    0.7636 H   0  0  0  0  0
    9.1965    4.3028    1.1274 H   0  0  0  0  0
   10.0399    2.8074   -0.5736 H   0  0  0  0  0
    8.6514    3.0779   -1.6210 H   0  0  0  0  0
    9.8923    6.7228   -1.9912 H   0  0  0  0  0
    8.5486    5.7538   -2.5889 H   0  0  0  0  0
    9.1404    6.5870    0.3004 H   0  0  0  0  0
    7.8436    7.2108   -0.6859 H   0  0  0  0  0
   11.4768    6.8027   -5.3699 H   0  0  0  0  0
   13.2280    6.6821   -5.6482 H   0  0  0  0  0
   12.5890    7.4582   -4.1814 H   0  0  0  0  0
   13.8924    4.1219   -2.9794 H   0  0  0  0  0
   13.9283    5.8482   -2.6548 H   0  0  0  0  0
   14.6332    5.2087   -4.1574 H   0  0  0  0  0
   12.2307    3.1745   -4.7188 H   0  0  0  0  0
   12.9168    4.1924   -5.9842 H   0  0  0  0  0
   11.1812    4.2710   -5.6022 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  3  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
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 13 14  1  0  0  0
 13 16  1  0  0  0
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 24 25  1  0  0  0
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 28 58  1  0  0  0
 28 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771081

>  <PubChem CID>
24961800

>  <Formula>
C21H31N5O2

>  <Molecular Weight>
385.512000

>  <IUPAC Name>
tert-butyl 4-[1-(2-cyano-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=NC(=N1)C#N)N2CCC(CC2)C3CCN(CC3)C(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC1=CC(=NC(=N1)C#N)N2CCC(CC2)C3CCN(CC3)C(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C21H31N5O2/c1-15-13-19(24-18(14-22)23-15)25-9-5-16(6-10-25)17-7-11-26(12-8-17)20(27)28-21(2,3)4/h13,16-17H,5-12H2,1-4H3

>  <InChI Key>
KNCPOVOEJDRDFH-UHFFFAOYSA-N

