
 CHEMBL65571

 61 63  0  0  0  0  0  0  0  0999 V2000
   -0.2733    5.2544    1.7983 C   0  0  0  0  0
    0.8272    4.4424    0.6673 S   0  0  0  0  0
    1.7191    3.5842    1.4198 O   0  0  0  0  0
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    1.8181    5.7629    0.0126 C   0  0  0  0  0
    2.6848    6.4521    0.8640 C   0  0  0  0  0
    3.4685    7.4881    0.3533 C   0  0  0  0  0
    3.3986    7.8301   -1.0072 C   0  0  0  0  0
    2.5379    7.1111   -1.8514 C   0  0  0  0  0
    1.7468    6.0789   -1.3454 C   0  0  0  0  0
    4.2924    8.9157   -1.5741 C   0  0  0  0  0
    5.7039    8.5032   -1.9464 C   0  0  0  0  0
    6.6196    9.4971   -2.3153 C   0  0  0  0  0
    7.9352    9.1749   -2.6774 C   0  0  0  0  0
    8.3439    7.8324   -2.6522 C   0  0  0  0  0
    7.4558    6.8162   -2.2715 C   0  0  0  0  0
    6.1326    7.1690   -1.9622 C   0  0  0  0  0
    7.9108    5.3687   -2.2489 C   0  0  0  0  0
    7.3208    4.5513   -1.0906 C   0  0  0  0  0
    7.7772    3.1517   -1.1367 N   0  0  0  0  0
    7.1035    2.0967    0.0029 S   0  0  0  0  0
    8.0685    1.0282    0.1465 O   0  0  0  0  0
    6.6513    2.8696    1.1374 O   0  0  0  0  0
    5.6815    1.4441   -0.8414 C   0  0  0  0  0
    4.5283    2.2279   -0.9689 C   0  0  0  0  0
    3.4071    1.7102   -1.6219 C   0  0  0  0  0
    3.4330    0.4051   -2.1143 C   0  0  0  0  0
    4.5677   -0.3914   -1.9518 C   0  0  0  0  0
    5.6974    0.1269   -1.3136 C   0  0  0  0  0
    2.0535   -0.2317   -2.9211 Cl  0  0  0  0  0
    8.8875   10.2668   -3.1102 C   0  0  0  0  0
    8.9633   10.4275   -4.6265 C   0  0  0  0  0
    7.7094   11.0263   -5.2038 C   0  0  0  0  0
    6.9683   11.8382   -4.6752 O   0  0  0  0  0
    7.4878   10.6200   -6.4696 O   0  0  0  0  0
   -0.8453    6.0123    1.2588 H   0  0  0  0  0
    0.3067    5.7076    2.6047 H   0  0  0  0  0
   -0.9505    4.5030    2.2110 H   0  0  0  0  0
    2.7712    6.1814    1.9139 H   0  0  0  0  0
    4.1528    8.0161    1.0155 H   0  0  0  0  0
    2.4928    7.3430   -2.9142 H   0  0  0  0  0
    1.0922    5.5271   -2.0173 H   0  0  0  0  0
    4.3474    9.7260   -0.8343 H   0  0  0  0  0
    3.8113    9.3442   -2.4631 H   0  0  0  0  0
    6.2992   10.5390   -2.3317 H   0  0  0  0  0
    9.3655    7.5796   -2.9306 H   0  0  0  0  0
    5.4162    6.3889   -1.7229 H   0  0  0  0  0
    9.0054    5.3348   -2.1687 H   0  0  0  0  0
    7.6511    4.9074   -3.2095 H   0  0  0  0  0
    6.2314    4.5528   -1.1489 H   0  0  0  0  0
    7.6213    5.0032   -0.1392 H   0  0  0  0  0
    8.7798    2.9839   -1.2243 H   0  0  0  0  0
    4.4846    3.2307   -0.5517 H   0  0  0  0  0
    2.5125    2.3203   -1.7280 H   0  0  0  0  0
    4.5755   -1.4165   -2.3143 H   0  0  0  0  0
    6.5745   -0.5032   -1.1806 H   0  0  0  0  0
    9.8867   10.0291   -2.7236 H   0  0  0  0  0
    8.6036   11.2143   -2.6343 H   0  0  0  0  0
    9.1536    9.4585   -5.1022 H   0  0  0  0  0
    9.7884   11.1006   -4.8861 H   0  0  0  0  0
    6.6680   11.0874   -6.7336 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  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 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
 31 32  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL65571

>  <PubChem CID>
44305171

>  <Formula>
C25H26ClNO6S2

>  <Molecular Weight>
536.054000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)C1=CC=C(C=C1)CC2=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)CC2=CC(=CC(=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C25H26ClNO6S2/c1-34(30,31)23-7-2-18(3-8-23)14-21-16-19(4-11-25(28)29)15-20(17-21)12-13-27-35(32,33)24-9-5-22(26)6-10-24/h2-3,5-10,15-17,27H,4,11-14H2,1H3,(H,28,29)

>  <InChI Key>
LABSAYWMYNVNIA-UHFFFAOYSA-N

