
 CHEMBL1771069

 63 65  0  0  0  0  0  0  0  0999 V2000
    0.2408    5.7051    3.8545 C   0  0  0  0  0
    1.7127    5.5952    4.2611 C   0  0  0  0  0
    2.1593    6.7777    5.1293 C   0  0  0  0  0
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    3.6232    6.0826    1.1848 N   0  0  0  0  0
    4.3855    4.8387    1.2689 C   0  0  0  0  0
    4.9690    4.4134   -0.0751 C   0  0  0  0  0
    5.7711    5.5423   -0.7487 C   0  0  0  0  0
    4.7953    6.7231   -0.9205 C   0  0  0  0  0
    4.1863    7.1780    0.4031 C   0  0  0  0  0
    7.0836    5.9188    0.0144 C   0  0  0  0  0
    8.0395    4.7320    0.2235 C   0  0  0  0  0
    8.6512    4.2295   -1.0858 C   0  0  0  0  0
    9.3357    5.3253   -1.8062 N   0  0  0  0  0
    8.5250    6.5449   -1.9944 C   0  0  0  0  0
    7.9084    7.0170   -0.6781 C   0  0  0  0  0
   10.1175    4.9022   -2.9061 C   0  0  0  0  0
   10.1003    5.5514   -4.1515 C   0  0  0  0  0
   10.9031    5.1137   -5.2157 C   0  0  0  0  0
   11.7314    4.0035   -5.0840 C   0  0  0  0  0
   11.7885    3.3593   -3.8561 C   0  0  0  0  0
   11.0070    3.8158   -2.7851 C   0  0  0  0  0
   10.8327    5.9762   -6.7662 S   0  0  0  0  0
   11.2460    5.0507   -7.8039 O   0  0  0  0  0
    9.5485    6.6478   -6.8392 O   0  0  0  0  0
   12.0922    7.2142   -6.5972 C   0  0  0  0  0
   -0.0494    4.8632    3.2156 H   0  0  0  0  0
    0.0451    6.6145    3.2783 H   0  0  0  0  0
   -0.4151    5.7172    4.7316 H   0  0  0  0  0
    1.9162    7.7398    4.6686 H   0  0  0  0  0
    3.2444    6.7626    5.2806 H   0  0  0  0  0
    1.6695    6.7598    6.1090 H   0  0  0  0  0
    1.6240    3.4245    4.4748 H   0  0  0  0  0
    1.3260    4.3024    5.9912 H   0  0  0  0  0
    2.9685    4.1649    5.3254 H   0  0  0  0  0
    3.7383    4.0345    1.6364 H   0  0  0  0  0
    5.1752    4.9821    2.0151 H   0  0  0  0  0
    5.5687    3.5063    0.0435 H   0  0  0  0  0
    4.1406    4.1326   -0.7402 H   0  0  0  0  0
    6.0361    5.1936   -1.7538 H   0  0  0  0  0
    5.2709    7.5691   -1.4252 H   0  0  0  0  0
    3.9798    6.4035   -1.5840 H   0  0  0  0  0
    4.9415    7.6706    1.0268 H   0  0  0  0  0
    3.4081    7.9236    0.2029 H   0  0  0  0  0
    6.8141    6.2960    1.0081 H   0  0  0  0  0
    7.5456    3.9078    0.7467 H   0  0  0  0  0
    8.8538    5.0536    0.8880 H   0  0  0  0  0
    9.3420    3.4276   -0.8081 H   0  0  0  0  0
    7.8803    3.7844   -1.7261 H   0  0  0  0  0
    9.1576    7.3649   -2.3568 H   0  0  0  0  0
    7.7355    6.3701   -2.7352 H   0  0  0  0  0
    8.7195    7.3230   -0.0027 H   0  0  0  0  0
    7.3118    7.9180   -0.8484 H   0  0  0  0  0
    9.4482    6.4014   -4.3281 H   0  0  0  0  0
   12.3309    3.6435   -5.9165 H   0  0  0  0  0
   12.4436    2.5023   -3.7192 H   0  0  0  0  0
   11.1281    3.3056   -1.8333 H   0  0  0  0  0
   11.8476    7.8602   -5.7518 H   0  0  0  0  0
   12.1150    7.8017   -7.5176 H   0  0  0  0  0
   13.0563    6.7248   -6.4459 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
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 10 42  1  0  0  0
 11 12  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 26  1  0  0  0
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 23 58  1  0  0  0
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 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771069

>  <PubChem CID>
54585806

>  <Formula>
C22H34N2O4S

>  <Molecular Weight>
422.584000

>  <IUPAC Name>
tert-butyl 4-[1-(3-methylsulfonylphenyl)piperidin-4-yl]piperidine-1-carboxylate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)C2CCN(CC2)C3=CC(=CC=C3)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)C2CCN(CC2)C3=CC(=CC=C3)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C22H34N2O4S/c1-22(2,3)28-21(25)24-14-10-18(11-15-24)17-8-12-23(13-9-17)19-6-5-7-20(16-19)29(4,26)27/h5-7,16-18H,8-15H2,1-4H3

>  <InChI Key>
DOONTXWGPCQFJL-UHFFFAOYSA-N

