
 CHEMBL2086655

 60 62  0  0  0  0  0  0  0  0999 V2000
    4.6894    0.2103   -0.5155 C   0  0  0  0  0
    6.1766    0.0434   -0.1829 C   0  0  0  0  0
    6.3973   -0.8792    1.0206 C   0  0  0  0  0
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    5.7240    5.2622    0.9874 C   0  0  0  0  0
    6.6979    4.4245    1.8378 C   0  0  0  0  0
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    5.4540    6.3764   -2.5757 C   0  0  0  0  0
    4.6245    7.0518   -3.4151 N   0  0  0  0  0
    3.6989    7.8306   -2.8340 C   0  0  0  0  0
    3.5744    7.9702   -1.4672 C   0  0  0  0  0
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    2.8287    8.5671   -3.6038 O   0  0  0  0  0
    2.9976    8.3703   -5.0075 C   0  0  0  0  0
    2.2553    9.4438   -5.7823 C   0  0  0  0  0
    1.3843   10.3515   -5.1579 C   0  0  0  0  0
    0.7781   11.3737   -5.8871 C   0  0  0  0  0
    1.0430   11.4896   -7.2515 C   0  0  0  0  0
    1.8558   10.5624   -7.9061 C   0  0  0  0  0
    2.4601    9.5433   -7.1689 C   0  0  0  0  0
    0.3507   12.8460   -8.1621 S   0  0  0  0  0
    0.2814   12.4523   -9.5557 O   0  0  0  0  0
   -0.8330   13.2958   -7.4546 O   0  0  0  0  0
    1.5993   14.0985   -8.0023 C   0  0  0  0  0
    4.5515    0.9246   -1.3351 H   0  0  0  0  0
    4.1176    0.5943    0.3342 H   0  0  0  0  0
    4.2386   -0.7445   -0.8078 H   0  0  0  0  0
    5.8805   -0.5179    1.9145 H   0  0  0  0  0
    7.4617   -0.9350    1.2754 H   0  0  0  0  0
    6.0334   -1.8922    0.8188 H   0  0  0  0  0
    6.7563    0.0721   -2.2863 H   0  0  0  0  0
    6.4950   -1.5633   -1.6420 H   0  0  0  0  0
    7.9617   -0.6457   -1.2318 H   0  0  0  0  0
    8.4163    2.9155   -0.6342 H   0  0  0  0  0
    8.7847    4.3956    0.2540 H   0  0  0  0  0
    7.6898    4.9879   -1.8230 H   0  0  0  0  0
    6.3383    3.8628   -1.5193 H   0  0  0  0  0
    5.4987    6.1571    1.5767 H   0  0  0  0  0
    4.7958    4.6958    0.8384 H   0  0  0  0  0
    7.5507    5.0374    2.1537 H   0  0  0  0  0
    6.1950    4.0676    2.7429 H   0  0  0  0  0
    6.1848    5.7873   -3.1195 H   0  0  0  0  0
    2.8208    8.6257   -1.0462 H   0  0  0  0  0
    4.3333    7.4039    0.4269 H   0  0  0  0  0
    2.6018    7.3871   -5.2898 H   0  0  0  0  0
    4.0560    8.4518   -5.2872 H   0  0  0  0  0
    1.1839   10.2816   -4.0905 H   0  0  0  0  0
    0.1187   12.0756   -5.3814 H   0  0  0  0  0
    2.0354   10.6316   -8.9768 H   0  0  0  0  0
    3.1103    8.8332   -7.6774 H   0  0  0  0  0
    1.7290   14.3412   -6.9455 H   0  0  0  0  0
    1.2661   14.9827   -8.5487 H   0  0  0  0  0
    2.5321   13.7272   -8.4311 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
  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 41  1  0  0  0
  9 42  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2086655

>  <PubChem CID>
60155100

>  <Formula>
C22H29N3O5S

>  <Molecular Weight>
447.550000

>  <IUPAC Name>
tert-butyl 4-[6-[(4-methylsulfonylphenyl)methoxy]pyridin-3-yl]piperazine-1-carboxylate

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCN(CC1)C2=CN=C(C=C2)OCC3=CC=C(C=C3)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCN(CC1)C2=CN=C(C=C2)OCC3=CC=C(C=C3)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C22H29N3O5S/c1-22(2,3)30-21(26)25-13-11-24(12-14-25)18-7-10-20(23-15-18)29-16-17-5-8-19(9-6-17)31(4,27)28/h5-10,15H,11-14,16H2,1-4H3

>  <InChI Key>
CBNFLBDZRCZIJJ-UHFFFAOYSA-N

