
 SCHEMBL1278876

 59 61  0  0  0  0  0  0  0  0999 V2000
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    9.7995    2.8725    0.4506 N   0  0  0  0  0
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   12.4542   -5.9464   -0.5879 H   0  0  0  0  0
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    9.6245    4.6182    1.6926 H   0  0  0  0  0
    8.1830    3.6519    1.6340 H   0  0  0  0  0
    9.2829    5.3027   -0.6944 H   0  0  0  0  0
    7.8764    3.3594   -1.4563 H   0  0  0  0  0
    7.2742    4.9405   -1.8874 H   0  0  0  0  0
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   12.6260    1.5704   -1.1986 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1278876

>  <PubChem CID>
25205187

>  <Formula>
C23H28N2O5S

>  <Molecular Weight>
444.546000

>  <IUPAC Name>
4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(CC2CCC(CC2)C(=O)O)CC3=CC=CC=C3

>  <Isomeric SMILES>
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(CC2CCC(CC2)C(=O)O)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C23H28N2O5S/c1-17(26)24-21-11-13-22(14-12-21)31(29,30)25(15-18-5-3-2-4-6-18)16-19-7-9-20(10-8-19)23(27)28/h2-6,11-14,19-20H,7-10,15-16H2,1H3,(H,24,26)(H,27,28)

>  <InChI Key>
AFGMYELVVKZSHS-UHFFFAOYSA-N

