
 CHEMBL249854

 73 76  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL249854

>  <PubChem CID>
11953409

>  <Formula>
C27H36FN5O3S

>  <Molecular Weight>
529.675000

>  <IUPAC Name>
1-[(3S,4S)-1-acetyl-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]-3-(5-acetyl-4-methyl-1,3-thiazol-2-yl)urea

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(SC(=N1)NC(=O)NC2CN(CCC2CN3CCCC(C3)CC4=CC=C(C=C4)F)C(=O)C)C(=O)C

>  <Isomeric SMILES>
CC1=C(SC(=N1)NC(=O)N[C@@H]2CN(CC[C@H]2CN3CCC[C@H](C3)CC4=CC=C(C=C4)F)C(=O)C)C(=O)C

>  <InChI Std. ID>
InChI=1S/C27H36FN5O3S/c1-17-25(18(2)34)37-27(29-17)31-26(36)30-24-16-33(19(3)35)12-10-22(24)15-32-11-4-5-21(14-32)13-20-6-8-23(28)9-7-20/h6-9,21-22,24H,4-5,10-16H2,1-3H3,(H2,29,30,31,36)/t21-,22-,24+/m0/s1

>  <InChI Key>
ZFRLEPMXXGKKBN-WPFOTENUSA-N

