
 CHEMBL1771084

 56 59  0  0  0  0  0  0  0  0999 V2000
    2.1772   -0.4264    1.0729 C   0  0  0  0  0
    3.2637   -0.1434   -0.3001 S   0  0  0  0  0
    4.5397   -0.7646    0.0029 O   0  0  0  0  0
    2.5480   -0.4721   -1.5181 O   0  0  0  0  0
    3.5024    1.6148   -0.2782 C   0  0  0  0  0
    4.6092    2.1615    0.3637 C   0  0  0  0  0
    4.7996    3.5494    0.3563 C   0  0  0  0  0
    3.9092    4.4185   -0.3003 C   0  0  0  0  0
    2.7958    3.8256   -0.9269 C   0  0  0  0  0
    2.5935    2.4414   -0.9357 C   0  0  0  0  0
    4.0684    5.8196   -0.3217 N   0  0  0  0  0
    4.0233    6.4117   -1.6748 C   0  0  0  0  0
    3.8766    7.9329   -1.5854 C   0  0  0  0  0
    4.9982    8.5872   -0.7556 C   0  0  0  0  0
    4.9402    7.9245    0.6370 C   0  0  0  0  0
    5.0863    6.4019    0.5702 C   0  0  0  0  0
    6.4098    8.5072   -1.4279 C   0  0  0  0  0
    6.4610    9.1126   -2.8503 C   0  0  0  0  0
    6.4093   10.6432   -2.8507 C   0  0  0  0  0
    7.5033   11.1572   -2.0147 N   0  0  0  0  0
    7.4335   10.7092   -0.6186 C   0  0  0  0  0
    7.5248    9.1800   -0.5940 C   0  0  0  0  0
    7.6225   12.5575   -2.1349 C   0  0  0  0  0
    7.2002   13.3737   -1.1420 N   0  0  0  0  0
    7.3596   14.7038   -1.3445 C   0  0  0  0  0
    7.9285   15.2265   -2.4922 C   0  0  0  0  0
    8.3639   14.4422   -3.4978 N   0  0  0  0  0
    8.1997   13.1109   -3.2869 C   0  0  0  0  0
    1.2439    0.1154    0.9078 H   0  0  0  0  0
    2.6650   -0.0910    1.9897 H   0  0  0  0  0
    1.9772   -1.4987    1.1299 H   0  0  0  0  0
    5.3362    1.5249    0.8647 H   0  0  0  0  0
    5.6830    3.9284    0.8622 H   0  0  0  0  0
    2.0450    4.4490   -1.4081 H   0  0  0  0  0
    1.7320    2.0280   -1.4527 H   0  0  0  0  0
    3.1704    6.0471   -2.2563 H   0  0  0  0  0
    4.9284    6.1411   -2.2327 H   0  0  0  0  0
    3.8131    8.3646   -2.5880 H   0  0  0  0  0
    2.9131    8.1612   -1.1081 H   0  0  0  0  0
    4.7350    9.6441   -0.6278 H   0  0  0  0  0
    5.6909    8.3413    1.3141 H   0  0  0  0  0
    3.9694    8.1609    1.0946 H   0  0  0  0  0
    6.0949    6.1350    0.2326 H   0  0  0  0  0
    4.9587    6.0179    1.5903 H   0  0  0  0  0
    6.6816    7.4496   -1.5270 H   0  0  0  0  0
    5.6722    8.7113   -3.4921 H   0  0  0  0  0
    7.4056    8.8015   -3.3179 H   0  0  0  0  0
    6.5106   10.9844   -3.8884 H   0  0  0  0  0
    5.4372   10.9953   -2.4821 H   0  0  0  0  0
    8.2813   11.1097   -0.0482 H   0  0  0  0  0
    6.5098   11.0442   -0.1305 H   0  0  0  0  0
    8.4944    8.8836   -1.0184 H   0  0  0  0  0
    7.5342    8.8215    0.4384 H   0  0  0  0  0
    7.0106   15.3480   -0.5455 H   0  0  0  0  0
    8.0512   16.2940   -2.6316 H   0  0  0  0  0
    8.5725   12.4685   -4.0784 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  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 35  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
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 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 41  1  0  0  0
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 16 43  1  0  0  0
 16 44  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
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 18 19  1  0  0  0
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 28 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771084

>  <PubChem CID>
25012528

>  <Formula>
C21H28N4O2S

>  <Molecular Weight>
400.541000

>  <IUPAC Name>
2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrazine

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)C1=CC=C(C=C1)N2CCC(CC2)C3CCN(CC3)C4=NC=CN=C4

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC=C(C=C1)N2CCC(CC2)C3CCN(CC3)C4=NC=CN=C4

>  <InChI Std. ID>
InChI=1S/C21H28N4O2S/c1-28(26,27)20-4-2-19(3-5-20)24-12-6-17(7-13-24)18-8-14-25(15-9-18)21-16-22-10-11-23-21/h2-5,10-11,16-18H,6-9,12-15H2,1H3

>  <InChI Key>
AZYQJKQMRSQAAQ-UHFFFAOYSA-N

