
 CHEMBL73661

 73 76  0  0  0  0  0  0  0  0999 V2000
    1.1502   -0.2444    0.7099 C   0  0  0  0  0
    2.3405    0.1277   -0.1957 C   0  0  0  0  0
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    3.9690   -1.7205   -0.8228 C   0  0  0  0  0
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    5.2822   -4.8958   -3.4622 O   0  0  0  0  0
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    2.0710    1.3154   -1.0427 N   0  0  0  0  0
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    0.9911    0.5049    1.4922 H   0  0  0  0  0
    1.3245   -1.2001    1.2186 H   0  0  0  0  0
    0.2191   -0.3398    0.1391 H   0  0  0  0  0
    3.1806    0.3630    0.4731 H   0  0  0  0  0
    0.8615   -1.1935   -2.1252 H   0  0  0  0  0
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    5.2923   -3.3271   -1.3739 H   0  0  0  0  0
    4.6864   -1.2955   -0.1236 H   0  0  0  0  0
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    4.8224   -8.9322   -0.7250 H   0  0  0  0  0
    5.4364   -7.0097   -2.0861 H   0  0  0  0  0
    0.0877   -9.5440    0.1069 H   0  0  0  0  0
    0.6256  -11.2004    0.3125 H   0  0  0  0  0
    0.7108  -10.4479   -1.2866 H   0  0  0  0  0
    4.2353  -10.8067    0.1896 H   0  0  0  0  0
    3.2689  -11.2190   -1.2389 H   0  0  0  0  0
    2.8582  -11.8803    0.3504 H   0  0  0  0  0
    3.3785   -9.0978    1.8672 H   0  0  0  0  0
    2.0884  -10.2562    2.2190 H   0  0  0  0  0
    1.6904   -8.5768    1.8285 H   0  0  0  0  0
    2.3936    2.6759    0.5401 H   0  0  0  0  0
    0.6966    2.2980    0.2216 H   0  0  0  0  0
    0.4627    4.1721   -0.9655 H   0  0  0  0  0
    2.0788    4.5860   -0.5425 H   0  0  0  0  0
    3.7290    3.1180   -3.4491 H   0  0  0  0  0
    3.9355    3.6865   -1.8343 H   0  0  0  0  0
    3.2139    0.9699   -2.7689 H   0  0  0  0  0
    4.1709    1.4929   -1.3754 H   0  0  0  0  0
    0.7347    2.2013   -3.1621 H   0  0  0  0  0
   -0.8732    4.0106   -2.4743 H   0  0  0  0  0
   -1.0636    3.5238   -4.1311 H   0  0  0  0  0
   -1.1572    5.9759   -3.9399 H   0  0  0  0  0
    0.4344    6.0239   -3.1941 H   0  0  0  0  0
   -0.2687    5.1822   -6.0411 H   0  0  0  0  0
    0.6888    6.5749   -5.5511 H   0  0  0  0  0
    2.0531    4.6472   -6.4394 H   0  0  0  0  0
    2.5288    5.1597   -4.8264 H   0  0  0  0  0
    0.7435    2.7732   -5.5294 H   0  0  0  0  0
    2.3970    2.6645   -4.9985 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 22  1  0  0  0
  2  3  1  0  0  0
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  3  4  2  0  0  0
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  4 38  1  0  0  0
  5  6  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL73661

>  <PubChem CID>
44312464

>  <Formula>
C28H40N2O2S

>  <Molecular Weight>
468.700000

>  <IUPAC Name>
1-[1-[4-(4-tert-butylphenyl)sulfonylphenyl]ethyl]-4-cyclohexylpiperazine

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N3CCN(CC3)C4CCCCC4

>  <Isomeric SMILES>
CC(C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N3CCN(CC3)C4CCCCC4

>  <InChI Std. ID>
InChI=1S/C28H40N2O2S/c1-22(29-18-20-30(21-19-29)25-8-6-5-7-9-25)23-10-14-26(15-11-23)33(31,32)27-16-12-24(13-17-27)28(2,3)4/h10-17,22,25H,5-9,18-21H2,1-4H3

>  <InChI Key>
AHUKWGFWYLCACE-UHFFFAOYSA-N

