
 CHEMBL549461

 56 56  0  0  0  0  0  0  0  0999 V2000
    7.4531   -1.9319    1.0668 C   0  0  0  0  0
    6.5333   -0.8709    1.6480 C   0  0  0  0  0
    6.7370    0.4860    0.9721 C   0  0  0  0  0
    5.8136    1.5412    1.5814 C   0  0  0  0  0
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    5.0912    3.2668   -0.1146 C   0  0  0  0  0
    5.1783    4.5400   -0.6836 C   0  0  0  0  0
    6.1389    5.4553   -0.2346 C   0  0  0  0  0
    7.0374    5.0577    0.7647 C   0  0  0  0  0
    6.9461    3.7866    1.3373 C   0  0  0  0  0
    6.1696    6.8724   -0.7608 C   0  0  0  0  0
    7.3773    7.1769   -1.5891 N   0  0  0  0  0
    7.2482    6.6260   -2.9731 C   0  0  0  0  0
    8.4437    5.7279   -3.2934 C   0  0  0  0  0
    8.3918    5.2586   -4.7497 C   0  0  0  0  0
    9.6810    4.5502   -5.1686 C   0  0  0  0  0
    9.6145    4.1125   -6.6328 C   0  0  0  0  0
   10.9264    3.4910   -7.0941 C   0  0  0  0  0
   10.8234    3.0581   -8.5281 C   0  0  0  0  0
   10.4332    1.9754   -8.9278 O   0  0  0  0  0
   11.1703    4.0296   -9.3927 O   0  0  0  0  0
    7.7893    8.8329   -1.4839 S   0  0  0  0  0
    6.8410    9.5691   -2.2925 O   0  0  0  0  0
    7.9772    9.1517   -0.0844 O   0  0  0  0  0
    9.3873    8.9044   -2.2673 C   0  0  0  0  0
    7.2824   -2.8930    1.5621 H   0  0  0  0  0
    8.5038   -1.6595    1.2074 H   0  0  0  0  0
    7.2715   -2.0649   -0.0044 H   0  0  0  0  0
    6.7217   -0.7832    2.7245 H   0  0  0  0  0
    5.4924   -1.1935    1.5272 H   0  0  0  0  0
    6.5416    0.3944   -0.1037 H   0  0  0  0  0
    7.7833    0.7983    1.0791 H   0  0  0  0  0
    6.0180    1.6466    2.6548 H   0  0  0  0  0
    4.7690    1.2116    1.5094 H   0  0  0  0  0
    4.3237    2.5801   -0.4649 H   0  0  0  0  0
    4.4708    4.8193   -1.4608 H   0  0  0  0  0
    7.7940    5.7539    1.1229 H   0  0  0  0  0
    7.6369    3.5117    2.1314 H   0  0  0  0  0
    6.1171    7.5265    0.1179 H   0  0  0  0  0
    5.2624    7.0868   -1.3408 H   0  0  0  0  0
    7.1816    7.4386   -3.7050 H   0  0  0  0  0
    6.3230    6.0497   -3.0874 H   0  0  0  0  0
    8.4521    4.8609   -2.6216 H   0  0  0  0  0
    9.3805    6.2661   -3.1163 H   0  0  0  0  0
    8.2312    6.1219   -5.4073 H   0  0  0  0  0
    7.5357    4.5867   -4.8861 H   0  0  0  0  0
    9.8523    3.6774   -4.5274 H   0  0  0  0  0
   10.5316    5.2285   -5.0285 H   0  0  0  0  0
    9.3763    4.9752   -7.2679 H   0  0  0  0  0
    8.7964    3.3934   -6.7662 H   0  0  0  0  0
   11.1836    2.6126   -6.4915 H   0  0  0  0  0
   11.7593    4.1964   -6.9923 H   0  0  0  0  0
   11.0339    3.6230  -10.2746 H   0  0  0  0  0
   10.0633    8.2147   -1.7591 H   0  0  0  0  0
    9.7610    9.9259   -2.1630 H   0  0  0  0  0
    9.2878    8.6640   -3.3263 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
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 12 22  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
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 19 20  2  0  0  0
 21 53  1  0  0  0
 22 25  1  0  0  0
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 25 54  1  0  0  0
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 25 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL549461

>  <PubChem CID>
9820676

>  <Formula>
C19H31NO4S

>  <Molecular Weight>
369.520000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C19H31NO4S/c1-3-4-9-17-11-13-18(14-12-17)16-20(25(2,23)24)15-8-6-5-7-10-19(21)22/h11-14H,3-10,15-16H2,1-2H3,(H,21,22)

>  <InChI Key>
LMIHDKFZOCIOPZ-UHFFFAOYSA-N

