
 CHEMBL1164032

 68 70  0  0  0  0  0  0  0  0999 V2000
    8.9503   -8.4974   -5.4296 C   0  0  0  0  0
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    8.3332   -9.0219    5.4928 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1164032

>  <PubChem CID>
11318295

>  <Formula>
C25H32N4O6S

>  <Molecular Weight>
516.613000

>  <IUPAC Name>
1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(2-methylquinolin-4-yl)urea;sulfuric acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=NC2=CC=CC=C2C(=C1)NC(=O)NCCN3CCC(CC3)(CC4=CC=CC=C4)O.OS(=O)(=O)O

>  <Isomeric SMILES>
CC1=NC2=CC=CC=C2C(=C1)NC(=O)NCCN3CCC(CC3)(CC4=CC=CC=C4)O.OS(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C25H30N4O2.H2O4S/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20;1-5(2,3)4/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30);(H2,1,2,3,4)

>  <InChI Key>
LEYHUWYWUPRPEV-UHFFFAOYSA-N

