
 CHEMBL562291

 61 61  0  0  0  0  0  0  0  0999 V2000
    5.5685    4.7069    8.2793 C   0  0  0  0  0
    5.4829    4.5753    6.7672 C   0  0  0  0  0
    6.7764    4.0119    6.1781 C   0  0  0  0  0
    6.6872    3.8960    4.6567 C   0  0  0  0  0
    7.9702    3.3226    4.0600 C   0  0  0  0  0
    7.8219    3.1849    2.5580 C   0  0  0  0  0
    7.3100    2.1815    2.0584 O   0  0  0  0  0
    8.1978    4.3226    1.6746 C   0  0  0  0  0
    7.4353    4.5288    0.5189 C   0  0  0  0  0
    7.7195    5.5985   -0.3316 C   0  0  0  0  0
    8.7824    6.4674   -0.0499 C   0  0  0  0  0
    9.5587    6.2420    1.0960 C   0  0  0  0  0
    9.2677    5.1771    1.9566 C   0  0  0  0  0
    9.0755    7.6418   -0.9612 C   0  0  0  0  0
   10.3796    7.5452   -1.6884 N   0  0  0  0  0
   10.4383    6.3690   -2.6106 C   0  0  0  0  0
   11.5830    5.4519   -2.1767 C   0  0  0  0  0
   11.7160    4.2491   -3.1120 C   0  0  0  0  0
   12.9455    3.4063   -2.7677 C   0  0  0  0  0
   13.0759    2.2022   -3.7019 C   0  0  0  0  0
   14.3297    1.3936   -3.3923 C   0  0  0  0  0
   14.4425    0.2116   -4.3105 C   0  0  0  0  0
   13.9754   -0.8981   -4.1188 O   0  0  0  0  0
   15.1094    0.4936   -5.4449 O   0  0  0  0  0
   10.7907    9.0495   -2.3945 S   0  0  0  0  0
    9.9672    9.2151   -3.5729 O   0  0  0  0  0
   10.7889   10.0423   -1.3411 O   0  0  0  0  0
   12.4809    8.8022   -2.9027 C   0  0  0  0  0
    4.6319    5.1092    8.6782 H   0  0  0  0  0
    6.3790    5.3834    8.5688 H   0  0  0  0  0
    5.7476    3.7344    8.7486 H   0  0  0  0  0
    5.2727    5.5594    6.3324 H   0  0  0  0  0
    4.6413    3.9212    6.5106 H   0  0  0  0  0
    6.9779    3.0248    6.6116 H   0  0  0  0  0
    7.6174    4.6620    6.4477 H   0  0  0  0  0
    6.4865    4.8832    4.2224 H   0  0  0  0  0
    5.8368    3.2572    4.3841 H   0  0  0  0  0
    8.1735    2.3242    4.4657 H   0  0  0  0  0
    8.8320    3.9383    4.3252 H   0  0  0  0  0
    6.6065    3.8630    0.2847 H   0  0  0  0  0
    7.1016    5.7476   -1.2150 H   0  0  0  0  0
   10.3962    6.9008    1.3204 H   0  0  0  0  0
    9.9030    5.0262    2.8243 H   0  0  0  0  0
    9.0630    8.5349   -0.3245 H   0  0  0  0  0
    8.2644    7.7631   -1.6906 H   0  0  0  0  0
   10.5959    6.6907   -3.6457 H   0  0  0  0  0
    9.4933    5.8164   -2.6190 H   0  0  0  0  0
   11.4181    5.1035   -1.1504 H   0  0  0  0  0
   12.5243    6.0136   -2.1657 H   0  0  0  0  0
   11.7946    4.5964   -4.1494 H   0  0  0  0  0
   10.8119    3.6321   -3.0441 H   0  0  0  0  0
   12.8791    3.0617   -1.7288 H   0  0  0  0  0
   13.8463    4.0277   -2.8449 H   0  0  0  0  0
   13.1048    2.5423   -4.7446 H   0  0  0  0  0
   12.1896    1.5623   -3.6070 H   0  0  0  0  0
   14.3153    1.0215   -2.3615 H   0  0  0  0  0
   15.2325    2.0079   -3.4896 H   0  0  0  0  0
   15.0999   -0.3511   -5.9427 H   0  0  0  0  0
   13.0735    8.5110   -2.0342 H   0  0  0  0  0
   12.8495    9.7518   -3.2981 H   0  0  0  0  0
   12.5226    8.0454   -3.6868 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  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
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 11 12  1  0  0  0
 11 14  1  0  0  0
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 14 15  1  0  0  0
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 21 22  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 58  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
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 28 59  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL562291

>  <PubChem CID>
22246956

>  <Formula>
C21H33NO5S

>  <Molecular Weight>
411.557000

>  <IUPAC Name>
7-[(4-hexanoylphenyl)methyl-methylsulfonylamino]heptanoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCC(=O)C1=CC=C(C=C1)CN(CCCCCCC(=O)O)S(=O)(=O)C

>  <Isomeric SMILES>
CCCCCC(=O)C1=CC=C(C=C1)CN(CCCCCCC(=O)O)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C21H33NO5S/c1-3-4-7-10-20(23)19-14-12-18(13-15-19)17-22(28(2,26)27)16-9-6-5-8-11-21(24)25/h12-15H,3-11,16-17H2,1-2H3,(H,24,25)

>  <InChI Key>
NMROFMQEMIWYTD-UHFFFAOYSA-N

