
 CHEMBL65478

 55 57  0  0  0  0  0  0  0  0999 V2000
    2.5645    2.5351   -3.6456 C   0  0  0  0  0
    1.8969    1.3138   -3.5956 C   0  0  0  0  0
    1.9767    0.5207   -2.4498 C   0  0  0  0  0
    2.7316    0.9367   -1.3424 C   0  0  0  0  0
    3.3994    2.1682   -1.4068 C   0  0  0  0  0
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    3.4627   -1.2420   -0.2440 C   0  0  0  0  0
    4.8512   -1.3672   -0.0969 C   0  0  0  0  0
    5.4721   -2.6211   -0.1836 C   0  0  0  0  0
    4.6940   -3.7523   -0.4681 C   0  0  0  0  0
    3.3069   -3.6459   -0.6366 C   0  0  0  0  0
    2.7020   -2.3875   -0.5196 C   0  0  0  0  0
    2.4649   -4.8673   -0.9319 C   0  0  0  0  0
    2.1296   -5.0192   -2.4204 C   0  0  0  0  0
    3.3325   -5.4104   -3.1692 N   0  0  0  0  0
    3.1788   -5.8517   -4.7830 S   0  0  0  0  0
    4.5104   -6.1289   -5.2686 O   0  0  0  0  0
    2.1031   -6.8147   -4.8818 O   0  0  0  0  0
    2.6480   -4.3403   -5.5553 C   0  0  0  0  0
    3.4983   -3.2276   -5.5251 C   0  0  0  0  0
    3.1009   -2.0410   -6.1439 C   0  0  0  0  0
    1.8690   -1.9794   -6.7960 C   0  0  0  0  0
    1.0272   -3.0931   -6.8345 C   0  0  0  0  0
    1.4151   -4.2813   -6.2108 C   0  0  0  0  0
    1.3855   -0.5181   -7.5650 Cl  0  0  0  0  0
    6.9555   -2.7582    0.0578 C   0  0  0  0  0
    7.7748   -2.6376   -1.2193 C   0  0  0  0  0
    9.2377   -2.7722   -0.9118 C   0  0  0  0  0
   10.0877   -1.9107   -1.0594 O   0  0  0  0  0
    9.5676   -3.9918   -0.4469 O   0  0  0  0  0
    2.4958    3.1559   -4.5350 H   0  0  0  0  0
    1.3073    0.9820   -4.4464 H   0  0  0  0  0
    1.4375   -0.4225   -2.4262 H   0  0  0  0  0
    3.9833    2.5244   -0.5610 H   0  0  0  0  0
    3.8298    3.9192   -2.5883 H   0  0  0  0  0
    1.7652   -0.0368    0.2904 H   0  0  0  0  0
    3.3014    0.6561    0.7147 H   0  0  0  0  0
    5.4491   -0.4827    0.1175 H   0  0  0  0  0
    5.1719   -4.7290   -0.5347 H   0  0  0  0  0
    1.6224   -2.2977   -0.6269 H   0  0  0  0  0
    1.5323   -4.7907   -0.3584 H   0  0  0  0  0
    2.9740   -5.7665   -0.5620 H   0  0  0  0  0
    1.7273   -4.0824   -2.8188 H   0  0  0  0  0
    1.3695   -5.8005   -2.5262 H   0  0  0  0  0
    4.1828   -4.8778   -2.9871 H   0  0  0  0  0
    4.4685   -3.2808   -5.0363 H   0  0  0  0  0
    3.7572   -1.1742   -6.1222 H   0  0  0  0  0
    0.0738   -3.0437   -7.3549 H   0  0  0  0  0
    0.7619   -5.1507   -6.2525 H   0  0  0  0  0
    7.1469   -3.7218    0.5479 H   0  0  0  0  0
    7.2783   -2.0005    0.7841 H   0  0  0  0  0
    7.6146   -1.6609   -1.6914 H   0  0  0  0  0
    7.5003   -3.3978   -1.9592 H   0  0  0  0  0
   10.5363   -3.9429   -0.3016 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
 27 28  1  0  0  0
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 27 52  1  0  0  0
 28 29  1  0  0  0
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 29 31  1  0  0  0
 29 30  2  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL65478

>  <PubChem CID>
44305299

>  <Formula>
C24H24ClNO4S

>  <Molecular Weight>
457.969000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
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/C24H24ClNO4S/c25-22-7-9-23(10-8-22)31(29,30)26-13-12-20-15-19(6-11-24(27)28)16-21(17-20)14-18-4-2-1-3-5-18/h1-5,7-10,15-17,26H,6,11-14H2,(H,27,28)

>  <InChI Key>
FECZECXLNLXJBP-UHFFFAOYSA-N

