
 SCHEMBL1615502

 56 58  0  0  0  0  0  0  0  0999 V2000
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    8.1712    2.0139    1.6360 H   0  0  0  0  0
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    8.4800   -2.2105    4.2329 H   0  0  0  0  0
    7.3566   -1.1094   -2.8657 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1615502

>  <PubChem CID>
57422403

>  <Formula>
C23H26N2O4S

>  <Molecular Weight>
426.531000

>  <IUPAC Name>
4-[[(4-cyanophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N(CC2CCC(CC2)C(=O)O)CC3=CC=C(C=C3)C#N

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N(CC2CCC(CC2)C(=O)O)CC3=CC=C(C=C3)C#N

>  <InChI Std. ID>
InChI=1S/C23H26N2O4S/c1-17-2-12-22(13-3-17)30(28,29)25(15-19-6-4-18(14-24)5-7-19)16-20-8-10-21(11-9-20)23(26)27/h2-7,12-13,20-21H,8-11,15-16H2,1H3,(H,26,27)

>  <InChI Key>
UPOCVEIFWMVROR-UHFFFAOYSA-N

