
 CHEMBL549663

 55 56  0  0  0  0  0  0  0  0999 V2000
    7.1274   -2.3164   -1.1158 C   0  0  0  0  0
    6.3801   -1.4274   -0.1348 C   0  0  0  0  0
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    6.1755    5.1430   -0.4376 C   0  0  0  0  0
    6.9391    4.5609    0.5840 C   0  0  0  0  0
    6.8172    3.2018    0.8794 C   0  0  0  0  0
    6.2917    6.6217   -0.7261 C   0  0  0  0  0
    7.6909    7.0668   -0.9281 N   0  0  0  0  0
    8.2101    6.8189   -2.2974 C   0  0  0  0  0
    9.6256    6.2892   -2.3405 C   0  0  0  0  0
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   11.1965    4.5233   -1.7522 C   0  0  0  0  0
   12.2158    5.2189   -2.3904 C   0  0  0  0  0
   11.9483    6.4394   -3.0169 C   0  0  0  0  0
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   10.3033    8.1702   -3.5842 O   0  0  0  0  0
   11.1697    8.7404   -4.5504 C   0  0  0  0  0
   11.0634    8.0720   -5.9069 C   0  0  0  0  0
   11.8649    7.2957   -6.4021 O   0  0  0  0  0
    9.9412    8.4147   -6.5770 O   0  0  0  0  0
    8.1285    8.5171   -0.1766 S   0  0  0  0  0
    7.6131    8.4824    1.1782 O   0  0  0  0  0
    9.5244    8.7920   -0.4236 O   0  0  0  0  0
    7.1720    9.7280   -1.0719 C   0  0  0  0  0
    6.9993   -3.3694   -0.8459 H   0  0  0  0  0
    8.1987   -2.0922   -1.1113 H   0  0  0  0  0
    6.7511   -2.1791   -2.1346 H   0  0  0  0  0
    6.7566   -1.6134    0.8779 H   0  0  0  0  0
    5.3182   -1.6997   -0.1412 H   0  0  0  0  0
    6.1793    0.2278   -1.5057 H   0  0  0  0  0
    7.6022    0.3225   -0.4724 H   0  0  0  0  0
    6.1188    0.7496    1.5231 H   0  0  0  0  0
    4.7031    0.6716    0.4941 H   0  0  0  0  0
    4.4259    2.3796   -1.3962 H   0  0  0  0  0
    4.6480    4.7658   -1.9279 H   0  0  0  0  0
    7.6439    5.1697    1.1501 H   0  0  0  0  0
    7.4324    2.7757    1.6687 H   0  0  0  0  0
    5.8186    7.1439    0.1130 H   0  0  0  0  0
    5.7028    6.8870   -1.6137 H   0  0  0  0  0
    8.0868    7.7222   -2.9022 H   0  0  0  0  0
    7.5846    6.0723   -2.8056 H   0  0  0  0  0
    9.1210    4.5007   -1.2273 H   0  0  0  0  0
   11.4017    3.5734   -1.2660 H   0  0  0  0  0
   13.2252    4.8156   -2.3984 H   0  0  0  0  0
   12.7842    6.9422   -3.4902 H   0  0  0  0  0
   12.2140    8.7958   -4.2272 H   0  0  0  0  0
   10.8678    9.7867   -4.6826 H   0  0  0  0  0
    9.9983    7.9042   -7.4113 H   0  0  0  0  0
    7.3620   10.7025   -0.6153 H   0  0  0  0  0
    6.1107    9.4880   -0.9861 H   0  0  0  0  0
    7.4889    9.7493   -2.1150 H   0  0  0  0  0
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  1 30  1  0  0  0
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  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  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
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL549663

>  <PubChem CID>
45271234

>  <Formula>
C21H27NO5S

>  <Molecular Weight>
405.509000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=CC=C(C=C1)CN(CC2=CC=CC=C2OCC(=O)O)S(=O)(=O)C

>  <Isomeric SMILES>
CCCCC1=CC=C(C=C1)CN(CC2=CC=CC=C2OCC(=O)O)S(=O)(=O)C

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

>  <InChI Key>
VBBRFPKXFMMYOB-UHFFFAOYSA-N

