
 CHEMBL176077

 68 71  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL176077

>  <PubChem CID>
11154845

>  <Formula>
C27H36FN3O

>  <Molecular Weight>
437.603000

>  <IUPAC Name>
1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(2-methylphenyl)urea

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1NC(=O)NC2CCCCC2CN3CCCC(C3)CC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC1=CC=CC=C1NC(=O)N[C@@H]2CCCC[C@H]2CN3CCC[C@H](C3)CC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C27H36FN3O/c1-20-7-2-4-10-25(20)29-27(32)30-26-11-5-3-9-23(26)19-31-16-6-8-22(18-31)17-21-12-14-24(28)15-13-21/h2,4,7,10,12-15,22-23,26H,3,5-6,8-9,11,16-19H2,1H3,(H2,29,30,32)/t22-,23-,26+/m0/s1

>  <InChI Key>
AUZDFHZZRBZEPU-JCYRPKCISA-N

