
 CHEMBL117224

 60 62  0  0  0  0  0  0  0  0999 V2000
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    4.9057   -7.9094   -0.4342 H   0  0  0  0  0
    4.6175   -6.8731   -1.8285 H   0  0  0  0  0
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    2.7954   -5.7163   -0.6855 H   0  0  0  0  0
    2.0769   -6.3156    1.5805 H   0  0  0  0  0
    3.2887   -7.5781    1.6739 H   0  0  0  0  0
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    1.4913   -3.2469    2.0707 H   0  0  0  0  0
    2.4042   -2.7734    4.3462 H   0  0  0  0  0
    2.8062   -4.5021    4.4726 H   0  0  0  0  0
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   -3.4882   -6.9776   11.3716 H   0  0  0  0  0
   -1.1569   -6.1672   11.0606 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
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 11 12  1  0  0  0
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 30 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL117224

>  <PubChem CID>
10765092

>  <Formula>
C23H30N2O4S

>  <Molecular Weight>
430.563000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(CC1)S(=O)(=O)NCCC2=CC(=CC(=C2)CCC(=O)O)CC3=CN=CC=C3

>  <Isomeric SMILES>
C1CCC(CC1)S(=O)(=O)NCCC2=CC(=CC(=C2)CCC(=O)O)CC3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C23H30N2O4S/c26-23(27)9-8-18-13-19(15-21(14-18)16-20-5-4-11-24-17-20)10-12-25-30(28,29)22-6-2-1-3-7-22/h4-5,11,13-15,17,22,25H,1-3,6-10,12,16H2,(H,26,27)

>  <InChI Key>
AEZWAALFFBECGR-UHFFFAOYSA-N

