
 CHEMBL1771065

 60 62  0  0  0  0  0  0  0  0999 V2000
    2.8793   -7.6091    2.9585 C   0  0  0  0  0
    4.0777   -6.7012    2.9796 C   0  0  0  0  0
    4.9411   -6.8401    4.0905 C   0  0  0  0  0
    6.0568   -6.0245    4.2566 C   0  0  0  0  0
    6.3416   -5.0603    3.3048 C   0  0  0  0  0
    5.5081   -4.9230    2.1936 C   0  0  0  0  0
    4.3609   -5.7260    1.9970 C   0  0  0  0  0
    3.5953   -5.4379    0.8502 N   0  0  0  0  0
    2.8442   -4.1775    0.9905 C   0  0  0  0  0
    2.3061   -3.7235   -0.3680 C   0  0  0  0  0
    1.4528   -4.8136   -1.0440 C   0  0  0  0  0
    2.3824   -6.0351   -1.2133 C   0  0  0  0  0
    2.9267   -6.5262    0.1311 C   0  0  0  0  0
    0.1324   -5.1306   -0.2634 C   0  0  0  0  0
   -0.7609   -3.8977   -0.0288 C   0  0  0  0  0
   -1.3918   -3.3799   -1.3164 C   0  0  0  0  0
   -2.0932   -4.4335   -2.0446 N   0  0  0  0  0
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   -0.7458   -6.2017   -0.9372 C   0  0  0  0  0
   -3.1220   -4.1360   -2.9325 C   0  0  0  0  0
   -3.6170   -4.9556   -3.6937 O   0  0  0  0  0
   -3.4994   -2.8330   -2.8599 O   0  0  0  0  0
   -4.5605   -2.3092   -3.6973 C   0  0  0  0  0
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   -4.2296   -2.4486   -5.1876 C   0  0  0  0  0
   -5.9054   -2.9514   -3.3437 C   0  0  0  0  0
    2.7727   -8.1622    3.8986 H   0  0  0  0  0
    2.9779   -8.3565    2.1659 H   0  0  0  0  0
    1.9586   -7.0301    2.8400 H   0  0  0  0  0
    4.7330   -7.5894    4.8525 H   0  0  0  0  0
    6.6953   -6.1435    5.1272 H   0  0  0  0  0
    7.2080   -4.4157    3.4179 H   0  0  0  0  0
    5.7609   -4.1711    1.4482 H   0  0  0  0  0
    3.4842   -3.3715    1.3706 H   0  0  0  0  0
    2.0276   -4.3012    1.7114 H   0  0  0  0  0
    1.7513   -2.7869   -0.2615 H   0  0  0  0  0
    3.1563   -3.4870   -1.0232 H   0  0  0  0  0
    1.1938   -4.4565   -2.0479 H   0  0  0  0  0
    1.8728   -6.8530   -1.7317 H   0  0  0  0  0
    3.2266   -5.7528   -1.8571 H   0  0  0  0  0
    2.0855   -6.9314    0.6943 H   0  0  0  0  0
    3.6358   -7.3414   -0.0566 H   0  0  0  0  0
    0.3953   -5.5173    0.7278 H   0  0  0  0  0
   -0.2186   -3.0931    0.4758 H   0  0  0  0  0
   -1.5672   -4.1842    0.6608 H   0  0  0  0  0
   -2.0825   -2.5692   -1.0620 H   0  0  0  0  0
   -0.6352   -2.9600   -1.9885 H   0  0  0  0  0
   -2.1015   -6.4647   -2.5833 H   0  0  0  0  0
   -0.6513   -5.5622   -3.0106 H   0  0  0  0  0
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   -0.1846   -7.1202   -1.1316 H   0  0  0  0  0
   -4.8185   -0.6680   -2.2820 H   0  0  0  0  0
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   -4.2681   -3.4897   -5.5213 H   0  0  0  0  0
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   -4.9363   -1.8850   -5.8063 H   0  0  0  0  0
   -5.9294   -4.0152   -3.5986 H   0  0  0  0  0
   -6.7311   -2.4652   -3.8743 H   0  0  0  0  0
   -6.0964   -2.8841   -2.2666 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 38  1  0  0  0
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 14 19  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 44  1  0  0  0
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 16 17  1  0  0  0
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 17 18  1  0  0  0
 17 20  1  0  0  0
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 18 48  1  0  0  0
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 19 50  1  0  0  0
 19 51  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
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 26 58  1  0  0  0
 26 59  1  0  0  0
 26 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771065

>  <PubChem CID>
54587811

>  <Formula>
C22H34N2O2

>  <Molecular Weight>
358.526000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1N2CCC(CC2)C3CCN(CC3)C(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC1=CC=CC=C1N2CCC(CC2)C3CCN(CC3)C(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C22H34N2O2/c1-17-7-5-6-8-20(17)23-13-9-18(10-14-23)19-11-15-24(16-12-19)21(25)26-22(2,3)4/h5-8,18-19H,9-16H2,1-4H3

>  <InChI Key>
DDTGIEYQMKXYDD-UHFFFAOYSA-N

