
 CHEMBL554823

 60 60  0  0  0  0  0  0  0  0999 V2000
    9.7614    7.0412   -0.0617 C   0  0  0  0  0
    9.2363    5.6214   -0.2065 C   0  0  0  0  0
    8.6888    5.0942    1.1194 C   0  0  0  0  0
    8.1683    3.6613    0.9800 C   0  0  0  0  0
    7.6417    3.0801    2.3028 C   0  0  0  0  0
    6.3889    3.7692    2.8009 C   0  0  0  0  0
    5.1399    3.5260    2.2127 C   0  0  0  0  0
    3.9992    4.1977    2.6568 C   0  0  0  0  0
    4.0827    5.1386    3.6918 C   0  0  0  0  0
    5.3270    5.3834    4.2841 C   0  0  0  0  0
    6.4665    4.7033    3.8454 C   0  0  0  0  0
    2.8439    5.8644    4.1713 C   0  0  0  0  0
    2.8515    7.3397    3.9110 N   0  0  0  0  0
    2.9615    7.6702    2.4565 C   0  0  0  0  0
    4.2162    8.5147    2.2258 C   0  0  0  0  0
    4.3754    8.8824    0.7494 C   0  0  0  0  0
    5.4668    9.9357    0.5487 C   0  0  0  0  0
    5.6338   10.2864   -0.9300 C   0  0  0  0  0
    6.6257   11.4263   -1.1249 C   0  0  0  0  0
    6.7988   11.7260   -2.5856 C   0  0  0  0  0
    7.6115   11.2121   -3.3351 O   0  0  0  0  0
    5.9073   12.6247   -3.0434 O   0  0  0  0  0
    1.5678    8.1063    4.7431 S   0  0  0  0  0
    0.3532    7.8533    3.9984 O   0  0  0  0  0
    1.6705    7.7460    6.1412 O   0  0  0  0  0
    1.9792    9.8338    4.6001 C   0  0  0  0  0
    7.3745    1.6841    2.1489 O   0  0  0  0  0
   10.1395    7.4057   -1.0217 H   0  0  0  0  0
   10.5799    7.0836    0.6642 H   0  0  0  0  0
    8.9705    7.7203    0.2725 H   0  0  0  0  0
   10.0445    4.9722   -0.5627 H   0  0  0  0  0
    8.4468    5.6057   -0.9670 H   0  0  0  0  0
    7.8850    5.7571    1.4591 H   0  0  0  0  0
    9.4779    5.1231    1.8805 H   0  0  0  0  0
    8.9752    3.0155    0.6096 H   0  0  0  0  0
    7.3846    3.6232    0.2120 H   0  0  0  0  0
    8.4248    3.1478    3.0671 H   0  0  0  0  0
    5.0435    2.8025    1.4070 H   0  0  0  0  0
    3.0427    3.9794    2.1863 H   0  0  0  0  0
    5.4119    6.1069    5.0925 H   0  0  0  0  0
    7.4211    4.9130    4.3237 H   0  0  0  0  0
    2.7725    5.6742    5.2489 H   0  0  0  0  0
    1.9504    5.4247    3.7101 H   0  0  0  0  0
    2.0799    8.2230    2.1146 H   0  0  0  0  0
    2.9948    6.7682    1.8379 H   0  0  0  0  0
    5.1071    7.9733    2.5661 H   0  0  0  0  0
    4.1617    9.4286    2.8283 H   0  0  0  0  0
    3.4265    9.2715    0.3609 H   0  0  0  0  0
    4.6152    7.9805    0.1735 H   0  0  0  0  0
    6.4186    9.5689    0.9508 H   0  0  0  0  0
    5.2046   10.8400    1.1115 H   0  0  0  0  0
    4.6637   10.5693   -1.3583 H   0  0  0  0  0
    5.9719    9.4007   -1.4828 H   0  0  0  0  0
    7.6081   11.1737   -0.7108 H   0  0  0  0  0
    6.2933   12.3354   -0.6108 H   0  0  0  0  0
    6.1190   12.7058   -3.9973 H   0  0  0  0  0
    2.9776    9.9963    5.0101 H   0  0  0  0  0
    1.2466   10.3980    5.1827 H   0  0  0  0  0
    1.9210   10.1401    3.5548 H   0  0  0  0  0
    7.1342    1.5243    1.2223 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 27  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 23  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 56  1  0  0  0
 23 26  1  0  0  0
 23 25  2  0  0  0
 23 24  2  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL554823

>  <PubChem CID>
22246895

>  <Formula>
C20H33NO5S

>  <Molecular Weight>
399.546000

>  <IUPAC Name>
7-[[4-(1-hydroxypentyl)phenyl]methyl-methylsulfonylamino]heptanoic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C20H33NO5S/c1-3-4-9-19(22)18-13-11-17(12-14-18)16-21(27(2,25)26)15-8-6-5-7-10-20(23)24/h11-14,19,22H,3-10,15-16H2,1-2H3,(H,23,24)

>  <InChI Key>
IAAMLVBDSVOJFM-UHFFFAOYSA-N

