
 SCHEMBL1279684

 62 64  0  0  0  0  0  0  0  0999 V2000
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    4.0916    3.4309   -1.5856 H   0  0  0  0  0
    3.9202    5.6355   -2.8995 H   0  0  0  0  0
    3.2244    4.2020   -3.6020 H   0  0  0  0  0
    4.3772    5.4075   -5.3414 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279684

>  <PubChem CID>
57422401

>  <Formula>
C25H32N2O2S

>  <Molecular Weight>
424.603000

>  <IUPAC Name>
4-[[(4-ethylphenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]cyclohexane-1-carboxylic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1=CC=C(C=C1)CN(CC2CCC(CC2)C(=O)O)C(=S)NC3=CC=CC=C3C

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)CN(CC2CCC(CC2)C(=O)O)C(=S)NC3=CC=CC=C3C

>  <InChI Std. ID>
InChI=1S/C25H32N2O2S/c1-3-19-8-10-20(11-9-19)16-27(17-21-12-14-22(15-13-21)24(28)29)25(30)26-23-7-5-4-6-18(23)2/h4-11,21-22H,3,12-17H2,1-2H3,(H,26,30)(H,28,29)

>  <InChI Key>
MCFYRTZREACIMF-UHFFFAOYSA-N

