
 CHEMBL229290

 74 78  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL229290

>  <PubChem CID>
44424254

>  <Formula>
C28H36ClFN4O3S

>  <Molecular Weight>
563.129000

>  <IUPAC Name>
1-[(3R,6S)-6-[3-(aminomethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-3-(3-chloro-4-fluorophenyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]urea

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)N1CCC(CC1)CN(C2CCC3(CC3C2)C4=CC(=CC=C4)CN)C(=O)NC5=CC(=C(C=C5)F)Cl

>  <Isomeric SMILES>
CS(=O)(=O)N1CCC(CC1)CN([C@@H]2CC[C@@]3(CC3C2)C4=CC(=CC=C4)CN)C(=O)NC5=CC(=C(C=C5)F)Cl

>  <InChI Std. ID>
InChI=1S/C28H36ClFN4O3S/c1-38(36,37)33-11-8-19(9-12-33)18-34(27(35)32-23-5-6-26(30)25(29)15-23)24-7-10-28(16-22(28)14-24)21-4-2-3-20(13-21)17-31/h2-6,13,15,19,22,24H,7-12,14,16-18,31H2,1H3,(H,32,35)/t22?,24-,28-/m1/s1

>  <InChI Key>
NGYPKKMZFYFLQA-FKCQOYNMSA-N

