
 CHEMBL549869

 55 56  0  0  0  0  0  0  0  0999 V2000
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    4.3323   -0.5233    0.3517 C   0  0  0  0  0
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    5.1629    1.8883    0.6680 C   0  0  0  0  0
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    5.3738    5.7730   -1.5106 N   0  0  0  0  0
    5.3614    5.4474   -2.9668 C   0  0  0  0  0
    6.6787    4.8991   -3.4658 C   0  0  0  0  0
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    8.4560    3.2291   -3.3363 C   0  0  0  0  0
    9.1253    3.8635   -4.3806 C   0  0  0  0  0
    8.5728    4.9999   -4.9770 C   0  0  0  0  0
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    8.8568    2.0877   -2.7003 O   0  0  0  0  0
   10.2385    1.7721   -2.7095 C   0  0  0  0  0
   11.0616    2.6206   -1.7581 C   0  0  0  0  0
   11.6373    3.6631   -2.0280 O   0  0  0  0  0
   11.1135    2.1166   -0.5079 O   0  0  0  0  0
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    4.7430    8.2089   -1.8797 O   0  0  0  0  0
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    6.3859   -0.7526   -0.3848 H   0  0  0  0  0
    5.1511   -1.0361   -1.6163 H   0  0  0  0  0
    5.4555   -2.2574   -0.3724 H   0  0  0  0  0
    2.7013   -1.2340   -0.9564 H   0  0  0  0  0
    2.1667   -0.7272    0.6574 H   0  0  0  0  0
    3.0022   -2.2696    0.4267 H   0  0  0  0  0
    5.7297   -0.5083    2.0625 H   0  0  0  0  0
    4.6305   -1.8747    2.0563 H   0  0  0  0  0
    4.0309   -0.2732    2.5122 H   0  0  0  0  0
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    5.8092    3.9298    0.9041 H   0  0  0  0  0
    5.8997    1.5468    1.3901 H   0  0  0  0  0
    4.0178    5.7432    0.1566 H   0  0  0  0  0
    3.2658    5.5069   -1.4053 H   0  0  0  0  0
    5.0735    6.3300   -3.5505 H   0  0  0  0  0
    4.5923    4.7012   -3.1990 H   0  0  0  0  0
    6.7131    3.2354   -2.0857 H   0  0  0  0  0
   10.0671    3.4960   -4.7722 H   0  0  0  0  0
    9.0944    5.4849   -5.7991 H   0  0  0  0  0
    6.9428    6.3931   -5.0144 H   0  0  0  0  0
   10.6836    1.7867   -3.7096 H   0  0  0  0  0
   10.3339    0.7287   -2.3839 H   0  0  0  0  0
   11.6305    2.7752   -0.0011 H   0  0  0  0  0
    7.9868    6.9117   -1.3696 H   0  0  0  0  0
    7.6480    8.6620   -1.3528 H   0  0  0  0  0
    7.2995    7.7340   -2.8257 H   0  0  0  0  0
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  4 35  1  0  0  0
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  4 37  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
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  8  9  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL549869

>  <PubChem CID>
10126807

>  <Formula>
C21H27NO5S

>  <Molecular Weight>
405.509000

>  <IUPAC Name>
2-[3-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]phenoxy]acetic acid

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C21H27NO5S/c1-21(2,3)18-10-8-16(9-11-18)13-22(28(4,25)26)14-17-6-5-7-19(12-17)27-15-20(23)24/h5-12H,13-15H2,1-4H3,(H,23,24)

>  <InChI Key>
KLIXJEYHVBGSAB-UHFFFAOYSA-N

