
 CHEMBL116704

 57 59  0  0  0  0  0  0  0  0999 V2000
    8.5485   -7.9421    4.4514 C   0  0  0  0  0
    8.1677   -6.6238    3.8437 C   0  0  0  0  0
    7.9666   -5.4950    4.6494 C   0  0  0  0  0
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    7.0927   -2.5888    1.9919 S   0  0  0  0  0
    5.6554   -2.5310    1.8422 O   0  0  0  0  0
    7.8314   -1.5763    2.7103 O   0  0  0  0  0
    7.7151   -2.6510    0.4309 N   0  0  0  0  0
    9.1561   -2.4370    0.2435 C   0  0  0  0  0
    9.5455   -2.8944   -1.1647 C   0  0  0  0  0
   11.0393   -2.9483   -1.3600 C   0  0  0  0  0
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   13.1691   -1.8253   -1.7402 C   0  0  0  0  0
   13.8143   -3.0703   -1.7173 C   0  0  0  0  0
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   13.8654   -6.1416   -2.9573 C   0  0  0  0  0
   14.5571   -7.4695   -2.9445 C   0  0  0  0  0
   15.7612   -7.6548   -2.9960 O   0  0  0  0  0
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   13.3250    0.3581   -4.2516 C   0  0  0  0  0
   13.5055    0.6064   -5.5688 N   0  0  0  0  0
   14.6524    0.1545   -6.1184 C   0  0  0  0  0
   15.6264   -0.5309   -5.4124 C   0  0  0  0  0
   15.4158   -0.7663   -4.0570 C   0  0  0  0  0
    8.5177   -7.9039    5.5453 H   0  0  0  0  0
    9.5645   -8.2150    4.1495 H   0  0  0  0  0
    7.8534   -8.7231    4.1268 H   0  0  0  0  0
    8.0717   -5.5627    5.7306 H   0  0  0  0  0
    7.4788   -3.3975    4.7100 H   0  0  0  0  0
    7.5663   -5.2203    0.7950 H   0  0  0  0  0
    8.1874   -7.3764    1.8162 H   0  0  0  0  0
    7.0679   -2.2508   -0.2478 H   0  0  0  0  0
    9.7197   -3.0045    0.9924 H   0  0  0  0  0
    9.3867   -1.3733    0.3687 H   0  0  0  0  0
    9.1042   -2.2248   -1.9144 H   0  0  0  0  0
    9.1137   -3.8834   -1.3683 H   0  0  0  0  0
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   11.1379   -5.0981   -1.1835 H   0  0  0  0  0
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   14.7958   -5.4862   -1.1153 H   0  0  0  0  0
   14.4238   -5.4732   -3.6236 H   0  0  0  0  0
   12.8700   -6.2564   -3.4031 H   0  0  0  0  0
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   14.9050   -0.6105   -1.4314 H   0  0  0  0  0
   13.4319    0.3014   -1.5656 H   0  0  0  0  0
   12.3864    0.7283   -3.8481 H   0  0  0  0  0
   14.7716    0.3628   -7.1776 H   0  0  0  0  0
   16.5276   -0.8755   -5.9065 H   0  0  0  0  0
   16.1653   -1.3058   -3.4838 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
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 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL116704

>  <PubChem CID>
10670672

>  <Formula>
C24H26N2O4S

>  <Molecular Weight>
438.542000

>  <IUPAC Name>
3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCCC2=CC(=CC(=C2)CCC(=O)O)CC3=CN=CC=C3

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCCC2=CC(=CC(=C2)CCC(=O)O)CC3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C24H26N2O4S/c1-18-4-7-23(8-5-18)31(29,30)26-12-10-20-13-19(6-9-24(27)28)14-22(15-20)16-21-3-2-11-25-17-21/h2-5,7-8,11,13-15,17,26H,6,9-10,12,16H2,1H3,(H,27,28)

>  <InChI Key>
BWGGIGNNYKWFDR-UHFFFAOYSA-N

