
 CHEMBL559560

 56 55  0  0  0  0  0  0  0  0999 V2000
    8.9602    8.1974   -4.6956 C   0  0  0  0  0
    8.2047    6.8978   -4.4741 C   0  0  0  0  0
    8.2665    6.4452   -3.0135 C   0  0  0  0  0
    7.5516    5.1049   -2.8324 C   0  0  0  0  0
    7.6520    4.5843   -1.3957 C   0  0  0  0  0
    6.9224    3.2469   -1.1809 C   0  0  0  0  0
    7.5217    2.1037   -2.0063 C   0  0  0  0  0
    6.7788    0.7694   -1.8409 C   0  0  0  0  0
    7.2030   -0.1789   -2.9665 C   0  0  0  0  0
    6.5664   -1.5325   -2.8686 N   0  0  0  0  0
    5.0855   -1.4900   -3.0858 C   0  0  0  0  0
    4.3843   -2.0933   -1.8677 C   0  0  0  0  0
    2.8670   -2.1383   -2.0607 C   0  0  0  0  0
    2.1927   -2.9883   -0.9827 C   0  0  0  0  0
    0.6792   -3.0184   -1.1600 C   0  0  0  0  0
    0.0568   -3.9993   -0.2087 C   0  0  0  0  0
   -0.1234   -5.1885   -0.4154 O   0  0  0  0  0
   -0.2655   -3.4453    0.9738 O   0  0  0  0  0
    7.4075   -2.6672   -3.8584 S   0  0  0  0  0
    7.0375   -2.3993   -5.2316 O   0  0  0  0  0
    8.7969   -2.6631   -3.4493 O   0  0  0  0  0
    6.7037   -4.2277   -3.3681 C   0  0  0  0  0
    6.9786    2.9098    0.2035 O   0  0  0  0  0
    8.8989    8.4951   -5.7473 H   0  0  0  0  0
   10.0180    8.0845   -4.4372 H   0  0  0  0  0
    8.5403    9.0048   -4.0881 H   0  0  0  0  0
    7.1597    7.0309   -4.7777 H   0  0  0  0  0
    8.6327    6.1236   -5.1222 H   0  0  0  0  0
    7.8054    7.2032   -2.3694 H   0  0  0  0  0
    9.3141    6.3474   -2.7039 H   0  0  0  0  0
    7.9994    4.3852   -3.5252 H   0  0  0  0  0
    6.4961    5.2101   -3.1108 H   0  0  0  0  0
    7.2347    5.3288   -0.7053 H   0  0  0  0  0
    8.7062    4.4768   -1.1094 H   0  0  0  0  0
    5.8641    3.3704   -1.4376 H   0  0  0  0  0
    8.5709    1.9525   -1.7216 H   0  0  0  0  0
    7.5075    2.3745   -3.0666 H   0  0  0  0  0
    5.6987    0.9460   -1.8705 H   0  0  0  0  0
    7.0046    0.3261   -0.8640 H   0  0  0  0  0
    8.2928   -0.2833   -2.9117 H   0  0  0  0  0
    6.9599    0.2595   -3.9425 H   0  0  0  0  0
    4.8071   -2.0446   -3.9883 H   0  0  0  0  0
    4.7346   -0.4664   -3.2542 H   0  0  0  0  0
    4.6259   -1.5120   -0.9694 H   0  0  0  0  0
    4.7596   -3.1068   -1.6887 H   0  0  0  0  0
    2.6311   -2.5584   -3.0461 H   0  0  0  0  0
    2.4661   -1.1178   -2.0396 H   0  0  0  0  0
    2.4407   -2.5997    0.0126 H   0  0  0  0  0
    2.5875   -4.0116   -1.0253 H   0  0  0  0  0
    0.4041   -3.3210   -2.1772 H   0  0  0  0  0
    0.2409   -2.0265   -1.0002 H   0  0  0  0  0
   -0.6333   -4.1889    1.4954 H   0  0  0  0  0
    6.8339   -4.3541   -2.2924 H   0  0  0  0  0
    7.2458   -5.0141   -3.8989 H   0  0  0  0  0
    5.6517   -4.2617   -3.6533 H   0  0  0  0  0
    7.9150    2.8503    0.4606 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6 23  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 19  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
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 15 51  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
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 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 53  1  0  0  0
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 22 55  1  0  0  0
 23 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL559560

>  <PubChem CID>
45268713

>  <Formula>
C16H33NO5S

>  <Molecular Weight>
351.502000

>  <IUPAC Name>
6-[4-hydroxynonyl(methylsulfonyl)amino]hexanoic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCC(CCCN(CCCCCC(=O)O)S(=O)(=O)C)O

>  <Isomeric SMILES>
CCCCCC(CCCN(CCCCCC(=O)O)S(=O)(=O)C)O

>  <InChI Std. ID>
InChI=1S/C16H33NO5S/c1-3-4-6-10-15(18)11-9-14-17(23(2,21)22)13-8-5-7-12-16(19)20/h15,18H,3-14H2,1-2H3,(H,19,20)

>  <InChI Key>
WPTYIXZEPBHXPQ-UHFFFAOYSA-N

