
 CHEMBL559820

 57 58  0  0  0  0  0  0  0  0999 V2000
    2.0403    2.8026   -7.2062 C   0  0  0  0  0
    1.5839    3.2486   -5.8263 C   0  0  0  0  0
    2.7400    3.8387   -5.0192 C   0  0  0  0  0
    2.2803    4.2800   -3.6277 C   0  0  0  0  0
    3.4123    4.8943   -2.8430 C   0  0  0  0  0
    3.6694    6.2677   -2.9298 C   0  0  0  0  0
    4.7396    6.8328   -2.2343 C   0  0  0  0  0
    5.5707    6.0348   -1.4367 C   0  0  0  0  0
    5.3179    4.6597   -1.3555 C   0  0  0  0  0
    4.2476    4.0946   -2.0529 C   0  0  0  0  0
    6.7552    6.6509   -0.7277 C   0  0  0  0  0
    7.8900    6.8696   -1.6655 N   0  0  0  0  0
    8.8334    5.7862   -1.7407 C   0  0  0  0  0
    8.7041    4.8903   -2.8032 C   0  0  0  0  0
    9.5602    3.7920   -2.9063 C   0  0  0  0  0
   10.5486    3.5719   -1.9388 C   0  0  0  0  0
   10.6487    4.4546   -0.8555 C   0  0  0  0  0
    9.7898    5.5517   -0.7521 C   0  0  0  0  0
   11.4660    2.3789   -2.0387 C   0  0  0  0  0
   10.8836    1.1568   -1.3289 C   0  0  0  0  0
   11.8261   -0.0357   -1.4244 C   0  0  0  0  0
   11.2421   -1.2223   -0.7160 C   0  0  0  0  0
   11.3680   -1.4892    0.4668 O   0  0  0  0  0
   10.4888   -1.9919   -1.5229 O   0  0  0  0  0
    8.5118    8.4485   -1.6634 S   0  0  0  0  0
    7.3936    9.3603   -1.8132 O   0  0  0  0  0
    9.4289    8.6007   -0.5538 O   0  0  0  0  0
    9.4337    8.4935   -3.1882 C   0  0  0  0  0
    1.1975    2.3899   -7.7692 H   0  0  0  0  0
    2.8116    2.0295   -7.1332 H   0  0  0  0  0
    2.4495    3.6437   -7.7750 H   0  0  0  0  0
    1.1566    2.3912   -5.2935 H   0  0  0  0  0
    0.7875    3.9942   -5.9344 H   0  0  0  0  0
    3.1647    4.6935   -5.5611 H   0  0  0  0  0
    3.5416    3.0947   -4.9276 H   0  0  0  0  0
    1.8732    3.4248   -3.0739 H   0  0  0  0  0
    1.4603    5.0044   -3.7110 H   0  0  0  0  0
    3.0428    6.9068   -3.5481 H   0  0  0  0  0
    4.9310    7.9011   -2.3252 H   0  0  0  0  0
    5.9623    4.0164   -0.7602 H   0  0  0  0  0
    4.0745    3.0228   -1.9833 H   0  0  0  0  0
    7.0624    6.0180    0.1147 H   0  0  0  0  0
    6.4250    7.5888   -0.2648 H   0  0  0  0  0
    7.9311    5.0424   -3.5528 H   0  0  0  0  0
    9.4456    3.1065   -3.7434 H   0  0  0  0  0
   11.3936    4.2912   -0.0792 H   0  0  0  0  0
    9.8786    6.2112    0.1076 H   0  0  0  0  0
   12.4433    2.6359   -1.6105 H   0  0  0  0  0
   11.6512    2.1501   -3.0959 H   0  0  0  0  0
    9.9109    0.8957   -1.7658 H   0  0  0  0  0
   10.6903    1.3897   -0.2735 H   0  0  0  0  0
   12.7962    0.1880   -0.9661 H   0  0  0  0  0
   12.0272   -0.3033   -2.4681 H   0  0  0  0  0
   10.1587   -2.7030   -0.9342 H   0  0  0  0  0
   10.2842    7.8132   -3.1236 H   0  0  0  0  0
    9.7945    9.5153   -3.3285 H   0  0  0  0  0
    8.7697    8.2229   -4.0116 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  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
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 25  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 53  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 54  1  0  0  0
 25 28  1  0  0  0
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 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL559820

>  <PubChem CID>
45269576

>  <Formula>
C22H29NO4S

>  <Molecular Weight>
403.537000

>  <IUPAC Name>
4-[4-[(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=C(C=C2)CCCC(=O)O)S(=O)(=O)C

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

>  <InChI Std. ID>
InChI=1S/C22H29NO4S/c1-3-4-6-18-9-11-20(12-10-18)17-23(28(2,26)27)21-15-13-19(14-16-21)7-5-8-22(24)25/h9-16H,3-8,17H2,1-2H3,(H,24,25)

>  <InChI Key>
HPSJSGKFRUZCFJ-UHFFFAOYSA-N

