
 CHEMBL559760

 57 58  0  0  0  0  0  0  0  0999 V2000
   -1.4627    7.4713   -0.4802 C   0  0  0  0  0
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    3.7977    5.7022    1.0743 C   0  0  0  0  0
    7.4607    6.6964    0.7435 C   0  0  0  0  0
    7.8935    6.7470   -0.6609 N   0  0  0  0  0
    8.2645    5.5330   -1.3218 C   0  0  0  0  0
    7.3468    4.9969   -2.2341 C   0  0  0  0  0
    7.6454    3.8321   -2.9389 C   0  0  0  0  0
    8.8633    3.1935   -2.7321 C   0  0  0  0  0
    9.7762    3.7132   -1.8133 C   0  0  0  0  0
    9.4903    4.8844   -1.0874 C   0  0  0  0  0
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   11.4835    5.0434    2.2244 C   0  0  0  0  0
   11.4632    4.1659    3.4428 C   0  0  0  0  0
   10.6667    4.2291    4.3626 O   0  0  0  0  0
   12.4132    3.2129    3.4131 O   0  0  0  0  0
    8.4065    8.2137   -1.3173 S   0  0  0  0  0
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    9.6652    8.0298   -2.0099 O   0  0  0  0  0
    7.1517    8.5080   -2.5443 C   0  0  0  0  0
   -2.5236    7.5067   -0.2131 H   0  0  0  0  0
   -1.3200    6.6574   -1.1980 H   0  0  0  0  0
   -1.2046    8.4143   -0.9724 H   0  0  0  0  0
   -0.9201    6.3219    1.2484 H   0  0  0  0  0
   -0.8065    8.0684    1.4735 H   0  0  0  0  0
    1.1755    8.1353   -0.0688 H   0  0  0  0  0
    1.0616    6.3915   -0.2904 H   0  0  0  0  0
    1.4085    6.0621    2.1887 H   0  0  0  0  0
    1.5256    7.7950    2.4055 H   0  0  0  0  0
    3.5201    9.0479    1.6375 H   0  0  0  0  0
    5.9421    8.9298    1.2322 H   0  0  0  0  0
    5.6276    4.6701    0.6255 H   0  0  0  0  0
    3.2064    4.7902    1.0334 H   0  0  0  0  0
    7.7974    5.7635    1.2115 H   0  0  0  0  0
    7.9561    7.4727    1.3385 H   0  0  0  0  0
    6.3896    5.4851   -2.3980 H   0  0  0  0  0
    6.9308    3.4267   -3.6503 H   0  0  0  0  0
    9.1051    2.2886   -3.2842 H   0  0  0  0  0
   10.7232    3.1973   -1.6650 H   0  0  0  0  0
   10.2977    6.4031    0.2244 H   0  0  0  0  0
   11.4949    5.4098   -0.5674 H   0  0  0  0  0
   10.9128    3.4677    0.8722 H   0  0  0  0  0
    9.5605    4.3333    1.5687 H   0  0  0  0  0
   11.1630    6.0467    2.5277 H   0  0  0  0  0
   12.5129    5.1382    1.8604 H   0  0  0  0  0
   12.2690    2.7059    4.2395 H   0  0  0  0  0
    7.2247    7.7501   -3.3256 H   0  0  0  0  0
    7.3351    9.4935   -2.9789 H   0  0  0  0  0
    6.1707    8.4927   -2.0671 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  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
  9 40  1  0  0  0
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 14 44  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL559760

>  <PubChem CID>
45268715

>  <Formula>
C22H29NO4S

>  <Molecular Weight>
403.537000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=CC=C(C=C1)CN(C2=CC=CC=C2CCCC(=O)O)S(=O)(=O)C

>  <Isomeric SMILES>
CCCCC1=CC=C(C=C1)CN(C2=CC=CC=C2CCCC(=O)O)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C22H29NO4S/c1-3-4-8-18-13-15-19(16-14-18)17-23(28(2,26)27)21-11-6-5-9-20(21)10-7-12-22(24)25/h5-6,9,11,13-16H,3-4,7-8,10,12,17H2,1-2H3,(H,24,25)

>  <InChI Key>
LMZPOLLSKTVDFU-UHFFFAOYSA-N

