
 CHEMBL303947

 66 68  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0
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  2  4  1  0  0  0
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  3 38  1  0  0  0
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  5 30  1  0  0  0
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  7 29  1  0  0  0
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 33 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL303947

>  <PubChem CID>
44309087

>  <Formula>
C27H33N3O3

>  <Molecular Weight>
447.579000

>  <IUPAC Name>
N-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoline-4-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CC(CC(C(CC1=CC=CC=C1)NC(=O)C2=CC=NC3=CC=CC=C23)O)C(=O)NC

>  <Isomeric SMILES>
CC(C)C[C@H](C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=CC=NC3=CC=CC=C23)O)C(=O)NC

>  <InChI Std. ID>
InChI=1S/C27H33N3O3/c1-18(2)15-20(26(32)28-3)17-25(31)24(16-19-9-5-4-6-10-19)30-27(33)22-13-14-29-23-12-8-7-11-21(22)23/h4-14,18,20,24-25,31H,15-17H2,1-3H3,(H,28,32)(H,30,33)/t20-,24+,25+/m1/s1

>  <InChI Key>
BBVMPGURWSGTFX-YNJKOYDBSA-N

