
 CHEMBL550619

 57 58  0  0  0  0  0  0  0  0999 V2000
    7.6502   -1.8388   -1.6967 C   0  0  0  0  0
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    7.0528    3.4394    0.4953 C   0  0  0  0  0
    6.2117    6.9642   -0.6946 C   0  0  0  0  0
    7.4106    7.4096   -1.4646 N   0  0  0  0  0
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    8.4467    5.9511   -3.1754 C   0  0  0  0  0
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    9.0954    6.3111   -5.5898 C   0  0  0  0  0
    9.0752    5.9342   -6.9337 C   0  0  0  0  0
    8.4204    4.7630   -7.3332 C   0  0  0  0  0
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    7.1749    4.9284   -9.4994 C   0  0  0  0  0
    6.0677    4.4180   -9.5596 O   0  0  0  0  0
    7.4102    6.1221  -10.0820 O   0  0  0  0  0
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    7.8634    9.2529    0.2398 O   0  0  0  0  0
    9.4316    9.1833   -1.8471 C   0  0  0  0  0
    7.5582   -2.9174   -1.5343 H   0  0  0  0  0
    8.7034   -1.5659   -1.5761 H   0  0  0  0  0
    7.3550   -1.6243   -2.7287 H   0  0  0  0  0
    7.0793   -1.3392    0.3106 H   0  0  0  0  0
    5.7351   -1.4065   -0.8310 H   0  0  0  0  0
    6.5672    0.6810   -1.9407 H   0  0  0  0  0
    7.9184    0.7485   -0.8132 H   0  0  0  0  0
    6.3127    0.9458    1.1129 H   0  0  0  0  0
    4.9573    0.8425    0.0086 H   0  0  0  0  0
    4.3424    2.7340   -1.4393 H   0  0  0  0  0
    4.4230    5.1660   -1.7706 H   0  0  0  0  0
    7.8812    5.4027    0.7954 H   0  0  0  0  0
    7.7955    2.9643    1.1323 H   0  0  0  0  0
    6.2080    7.4040    0.3100 H   0  0  0  0  0
    5.3019    7.3234   -1.1925 H   0  0  0  0  0
    7.4837    7.8494   -3.5644 H   0  0  0  0  0
    6.3665    6.5802   -3.1537 H   0  0  0  0  0
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    9.4323    6.3562   -2.9138 H   0  0  0  0  0
    9.6110    7.2257   -5.3059 H   0  0  0  0  0
    9.5705    6.5649   -7.6697 H   0  0  0  0  0
    7.2411    3.0781   -6.6556 H   0  0  0  0  0
    7.2777    3.7406   -4.2896 H   0  0  0  0  0
    8.3640    3.2803   -8.8930 H   0  0  0  0  0
    9.2890    4.6980   -9.3037 H   0  0  0  0  0
    6.5411    6.3747  -10.4590 H   0  0  0  0  0
   10.0712    8.4568   -1.3432 H   0  0  0  0  0
    9.7897   10.1947   -1.6404 H   0  0  0  0  0
    9.4148    9.0173   -2.9243 H   0  0  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
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  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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M  END

>  <Chemical Name>
CHEMBL550619

>  <PubChem CID>
22246765

>  <Formula>
C22H29NO4S

>  <Molecular Weight>
403.537000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=CC=C(C=C1)CN(CCC2=CC=C(C=C2)CC(=O)O)S(=O)(=O)C

>  <Isomeric SMILES>
CCCCC1=CC=C(C=C1)CN(CCC2=CC=C(C=C2)CC(=O)O)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C22H29NO4S/c1-3-4-5-18-8-12-21(13-9-18)17-23(28(2,26)27)15-14-19-6-10-20(11-7-19)16-22(24)25/h6-13H,3-5,14-17H2,1-2H3,(H,24,25)

>  <InChI Key>
VMVSNMAPWLXDTK-UHFFFAOYSA-N

