
 CHEMBL64971

 60 62  0  0  0  0  0  0  0  0999 V2000
   -0.6312    9.3055   -0.7038 C   0  0  0  0  0
    0.5556   10.0120    0.4096 S   0  0  0  0  0
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    2.3328    8.1860    1.4617 C   0  0  0  0  0
    3.4198    7.3122    1.3798 C   0  0  0  0  0
    4.1172    7.1573    0.1725 C   0  0  0  0  0
    3.7042    7.8671   -0.9640 C   0  0  0  0  0
    2.6238    8.7503   -0.8842 C   0  0  0  0  0
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    5.2252    5.2109    0.8642 O   0  0  0  0  0
    6.4240    6.4004   -0.7608 C   0  0  0  0  0
    6.9118    7.6798   -1.0503 C   0  0  0  0  0
    7.9934    7.8468   -1.9262 C   0  0  0  0  0
    8.6080    6.7108   -2.4720 C   0  0  0  0  0
    8.1658    5.4196   -2.1465 C   0  0  0  0  0
    7.0678    5.2737   -1.2878 C   0  0  0  0  0
    8.8713    4.2051   -2.7053 C   0  0  0  0  0
   10.2662    4.0200   -2.0988 C   0  0  0  0  0
   10.9575    2.8674   -2.6811 N   0  0  0  0  0
   10.7130    1.3196   -2.0965 S   0  0  0  0  0
    9.3366    1.1932   -1.6760 O   0  0  0  0  0
   11.2907    0.4308   -3.0829 O   0  0  0  0  0
   11.7440    1.2753   -0.6502 C   0  0  0  0  0
   13.0305    0.7321   -0.7289 C   0  0  0  0  0
   13.8146    0.6493    0.4244 C   0  0  0  0  0
   13.3089    1.1040    1.6434 C   0  0  0  0  0
   12.0207    1.6339    1.7240 C   0  0  0  0  0
   11.2287    1.7102    0.5763 C   0  0  0  0  0
   14.2774    0.9995    3.0613 Cl  0  0  0  0  0
    8.5054    9.2282   -2.2680 C   0  0  0  0  0
    7.4646   10.1266   -2.9285 C   0  0  0  0  0
    7.0845    9.6006   -4.2814 C   0  0  0  0  0
    7.7893    9.6029   -5.2767 O   0  0  0  0  0
    5.8502    9.0644   -4.3105 O   0  0  0  0  0
   -0.8633    8.2890   -0.3807 H   0  0  0  0  0
   -0.2228    9.3082   -1.7163 H   0  0  0  0  0
   -1.5332    9.9206   -0.6717 H   0  0  0  0  0
    1.8092    8.3032    2.4088 H   0  0  0  0  0
    3.7252    6.7513    2.2621 H   0  0  0  0  0
    4.2065    7.7399   -1.9206 H   0  0  0  0  0
    2.3301    9.3186   -1.7643 H   0  0  0  0  0
    6.4572    8.5542   -0.5906 H   0  0  0  0  0
    9.4493    6.8317   -3.1540 H   0  0  0  0  0
    6.7055    4.2799   -1.0250 H   0  0  0  0  0
    8.9403    4.3033   -3.7957 H   0  0  0  0  0
    8.2568    3.3151   -2.5295 H   0  0  0  0  0
   10.2110    3.9319   -1.0093 H   0  0  0  0  0
   10.8859    4.9018   -2.3012 H   0  0  0  0  0
   11.2823    2.9070   -3.6459 H   0  0  0  0  0
   13.4231    0.3631   -1.6742 H   0  0  0  0  0
   14.8129    0.2224    0.3686 H   0  0  0  0  0
   11.6246    1.9768    2.6765 H   0  0  0  0  0
   10.2152    2.0996    0.6483 H   0  0  0  0  0
    9.3833    9.1464   -2.9219 H   0  0  0  0  0
    8.8579    9.6975   -1.3410 H   0  0  0  0  0
    7.8708   11.1348   -3.0702 H   0  0  0  0  0
    6.5674   10.2416   -2.3104 H   0  0  0  0  0
    5.7618    8.7370   -5.2311 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
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 11 12  2  0  0  0
 13 18  1  0  0  0
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 14 44  1  0  0  0
 15 16  2  0  0  0
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 30 55  1  0  0  0
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 34 36  1  0  0  0
 34 35  2  0  0  0
 36 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL64971

>  <PubChem CID>
19962400

>  <Formula>
C25H24ClNO7S2

>  <Molecular Weight>
550.037000

>  <IUPAC Name>
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-methylsulfonylbenzoyl)phenyl]propanoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C(=O)C2=CC(=CC(=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)CCC(=O)O

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C(=O)C2=CC(=CC(=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C25H24ClNO7S2/c1-35(31,32)22-7-3-19(4-8-22)25(30)20-15-17(2-11-24(28)29)14-18(16-20)12-13-27-36(33,34)23-9-5-21(26)6-10-23/h3-10,14-16,27H,2,11-13H2,1H3,(H,28,29)

>  <InChI Key>
APRAJNSBABMOIP-UHFFFAOYSA-N

