
 CHEMBL556416

 65 67  0  0  0  0  0  0  0  0999 V2000
    5.3247   -1.3946   -0.5672 C   0  0  0  0  0
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    5.3791    1.7055    0.6704 C   0  0  0  0  0
    4.2306    5.0651   -0.7338 C   0  0  0  0  0
    5.3361    5.5934   -1.6011 N   0  0  0  0  0
    5.2364    5.0772   -3.0013 C   0  0  0  0  0
    6.5471    4.5538   -3.5476 C   0  0  0  0  0
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    8.4344    3.0101   -3.4033 C   0  0  0  0  0
    8.9462    3.5207   -4.5935 C   0  0  0  0  0
    8.2652    4.5384   -5.2647 C   0  0  0  0  0
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    8.9653    1.9613   -2.7053 O   0  0  0  0  0
   10.3808    1.8764   -2.6471 C   0  0  0  0  0
   10.9950    2.8270   -1.6396 C   0  0  0  0  0
   11.4569    3.9313   -1.8732 O   0  0  0  0  0
   10.9965    2.3365   -0.3809 O   0  0  0  0  0
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    4.2730    7.8115   -2.2036 O   0  0  0  0  0
    5.5477    7.5958   -0.0461 O   0  0  0  0  0
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    7.0577    9.2363   -2.3147 C   0  0  0  0  0
    7.7759    9.9337   -1.4528 N   0  0  0  0  0
    7.6110   11.2490   -1.7897 C   0  0  0  0  0
    6.8171   11.3648   -2.9018 C   0  0  0  0  0
    6.4892   10.0801   -3.2461 N   0  0  0  0  0
    5.7194    9.7384   -4.4178 C   0  0  0  0  0
    6.3458   -0.9960   -0.5890 H   0  0  0  0  0
    4.8986   -1.2578   -1.5682 H   0  0  0  0  0
    5.3928   -2.4725   -0.3805 H   0  0  0  0  0
    2.6067   -1.3686   -0.4689 H   0  0  0  0  0
    2.3908   -0.8203    1.2037 H   0  0  0  0  0
    3.1211   -2.3945    0.8565 H   0  0  0  0  0
    6.1574   -0.7107    1.9330 H   0  0  0  0  0
    5.0369   -2.0430    2.1471 H   0  0  0  0  0
    4.5769   -0.4207    2.6837 H   0  0  0  0  0
    2.6597    0.6945   -1.1011 H   0  0  0  0  0
    2.5594    3.0626   -1.5984 H   0  0  0  0  0
    6.0843    3.7387    0.7796 H   0  0  0  0  0
    6.2003    1.3632    1.2946 H   0  0  0  0  0
    4.2347    5.5639    0.2426 H   0  0  0  0  0
    3.2649    5.3044   -1.1985 H   0  0  0  0  0
    4.8462    5.8578   -3.6651 H   0  0  0  0  0
    4.5042    4.2660   -3.0798 H   0  0  0  0  0
    6.8343    3.0922   -1.9805 H   0  0  0  0  0
    9.8483    3.1258   -5.0473 H   0  0  0  0  0
    8.6608    4.9233   -6.2019 H   0  0  0  0  0
    6.5485    5.8196   -5.3095 H   0  0  0  0  0
   10.8754    1.9982   -3.6159 H   0  0  0  0  0
   10.6334    0.8556   -2.3349 H   0  0  0  0  0
   11.3812    3.0588    0.1587 H   0  0  0  0  0
    6.8911    7.3787   -3.3387 H   0  0  0  0  0
    7.7692    7.2829   -1.7830 H   0  0  0  0  0
    8.0778   12.0409   -1.2181 H   0  0  0  0  0
    6.4766   12.2250   -3.4609 H   0  0  0  0  0
    5.2615    8.7565   -4.3070 H   0  0  0  0  0
    6.3970    9.7341   -5.2756 H   0  0  0  0  0
    4.9370   10.4891   -4.5598 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
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  3 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
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  8 11  1  0  0  0
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 28 60  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL556416

>  <PubChem CID>
45266955

>  <Formula>
C25H31N3O5S

>  <Molecular Weight>
485.599000

>  <IUPAC Name>
2-[3-[[(4-tert-butylphenyl)methyl-[(1-methylimidazol-2-yl)methylsulfonyl]amino]methyl]phenoxy]acetic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC(=CC=C2)OCC(=O)O)S(=O)(=O)CC3=NC=CN3C

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC(=CC=C2)OCC(=O)O)S(=O)(=O)CC3=NC=CN3C

>  <InChI Std. ID>
InChI=1S/C25H31N3O5S/c1-25(2,3)21-10-8-19(9-11-21)15-28(34(31,32)18-23-26-12-13-27(23)4)16-20-6-5-7-22(14-20)33-17-24(29)30/h5-14H,15-18H2,1-4H3,(H,29,30)

>  <InChI Key>
TWMSTAGKFBLOEQ-UHFFFAOYSA-N

