
 CHEMBL559561

 54 54  0  0  0  0  0  0  0  0999 V2000
    7.7658   -1.9720    0.6931 C   0  0  0  0  0
    6.8811   -0.9499    1.3879 C   0  0  0  0  0
    7.0096    0.4350    0.7507 C   0  0  0  0  0
    6.1205    1.4500    1.4693 C   0  0  0  0  0
    6.2002    2.8244    0.8533 C   0  0  0  0  0
    5.2789    3.2186   -0.1247 C   0  0  0  0  0
    5.3140    4.5118   -0.6534 C   0  0  0  0  0
    6.2764    5.4313   -0.2182 C   0  0  0  0  0
    7.2262    5.0212    0.7272 C   0  0  0  0  0
    7.1880    3.7299    1.2587 C   0  0  0  0  0
    6.2633    6.8621   -0.7062 C   0  0  0  0  0
    7.4431    7.2075   -1.5571 N   0  0  0  0  0
    7.2946    6.6837   -2.9497 C   0  0  0  0  0
    8.4629    5.7538   -3.2749 C   0  0  0  0  0
    8.4164    5.3175   -4.7379 C   0  0  0  0  0
    9.6480    4.5144   -5.1381 C   0  0  0  0  0
    9.5384    4.2078   -6.5261 O   0  0  0  0  0
   10.6664    3.4837   -6.9985 C   0  0  0  0  0
   10.5127    3.1232   -8.4635 C   0  0  0  0  0
   10.1499    2.0462   -8.9111 O   0  0  0  0  0
   10.8230    4.1391   -9.2961 O   0  0  0  0  0
    7.8437    8.8620   -1.4234 S   0  0  0  0  0
    6.8774    9.6077   -2.2010 O   0  0  0  0  0
    8.0529    9.1517   -0.0207 O   0  0  0  0  0
    9.4276    8.9572   -2.2297 C   0  0  0  0  0
    7.6515   -2.9531    1.1641 H   0  0  0  0  0
    8.8201   -1.6853    0.7565 H   0  0  0  0  0
    7.4977   -2.0690   -0.3637 H   0  0  0  0  0
    7.1558   -0.8988    2.4480 H   0  0  0  0  0
    5.8386   -1.2856    1.3394 H   0  0  0  0  0
    6.7324    0.3793   -0.3095 H   0  0  0  0  0
    8.0563    0.7623    0.7880 H   0  0  0  0  0
    6.4016    1.5142    2.5285 H   0  0  0  0  0
    5.0772    1.1089    1.4591 H   0  0  0  0  0
    4.5105    2.5269   -0.4636 H   0  0  0  0  0
    4.5667    4.8008   -1.3891 H   0  0  0  0  0
    7.9844    5.7215    1.0742 H   0  0  0  0  0
    7.9205    3.4435    2.0101 H   0  0  0  0  0
    6.2238    7.4924    0.1905 H   0  0  0  0  0
    5.3370    7.0743   -1.2562 H   0  0  0  0  0
    7.2595    7.5087   -3.6699 H   0  0  0  0  0
    6.3502    6.1423   -3.0739 H   0  0  0  0  0
    8.4342    4.8740   -2.6210 H   0  0  0  0  0
    9.4146    6.2588   -3.0751 H   0  0  0  0  0
    8.3376    6.1952   -5.3924 H   0  0  0  0  0
    7.5141    4.7227   -4.9261 H   0  0  0  0  0
    9.7049    3.5870   -4.5573 H   0  0  0  0  0
   10.5567    5.1032   -4.9657 H   0  0  0  0  0
   10.7884    2.5532   -6.4329 H   0  0  0  0  0
   11.5813    4.0767   -6.8796 H   0  0  0  0  0
   10.6336    3.7783  -10.1870 H   0  0  0  0  0
   10.1167    8.2635   -1.7421 H   0  0  0  0  0
    9.7966    9.9789   -2.1168 H   0  0  0  0  0
    9.3152    8.7288   -3.2916 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
 11 39  1  0  0  0
 11 40  1  0  0  0
 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
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 51  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
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 25 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL559561

>  <PubChem CID>
22246893

>  <Formula>
C18H29NO5S

>  <Molecular Weight>
371.492000

>  <IUPAC Name>
2-[4-[(4-butylphenyl)methyl-methylsulfonylamino]butoxy]acetic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C18H29NO5S/c1-3-4-7-16-8-10-17(11-9-16)14-19(25(2,22)23)12-5-6-13-24-15-18(20)21/h8-11H,3-7,12-15H2,1-2H3,(H,20,21)

>  <InChI Key>
LEMTUKURILRYMX-UHFFFAOYSA-N

