
 CHEMBL106813

 74 77  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   5   1   8  -1
M  END

>  <Chemical Name>
CHEMBL106813

>  <PubChem CID>
9579327

>  <Formula>
C28H35F3N4O4

>  <Molecular Weight>
548.607000

>  <IUPAC Name>
(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(Z)-N-methoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(C(=[N+](C=C1)[O-])C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=NOC)C4=CC=C(C=C4)OC(F)(F)F

>  <Isomeric SMILES>
CC1=C(C(=[N+](C=C1)[O-])C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)/C(=N/OC)/C4=CC=C(C=C4)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C28H35F3N4O4/c1-19-9-16-35(37)20(2)24(19)26(36)33-17-12-27(3,13-18-33)34-14-10-22(11-15-34)25(32-38-4)21-5-7-23(8-6-21)39-28(29,30)31/h5-9,16,22H,10-15,17-18H2,1-4H3/b32-25+

>  <InChI Key>
YQCLAYRIYWYIKH-WGPBWIAQSA-N

