
 CHEMBL58248

 79 83  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   5   1   8  -1
M  END

>  <Chemical Name>
CHEMBL58248

>  <PubChem CID>
3008905

>  <Formula>
C33H39N5O2

>  <Molecular Weight>
537.708000

>  <IUPAC Name>
4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=[N+](C=C1)[O-])C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)N(CC4=CC=C(C=C4)C#N)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=C(C(=[N+](C=C1)[O-])C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)N(CC4=CC=C(C=C4)C#N)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C33H39N5O2/c1-25-13-20-38(40)26(2)31(25)32(39)35-21-16-33(3,17-22-35)36-18-14-30(15-19-36)37(29-7-5-4-6-8-29)24-28-11-9-27(23-34)10-12-28/h4-13,20,30H,14-19,21-22,24H2,1-3H3

>  <InChI Key>
AOWLRXYVDVTOJD-UHFFFAOYSA-N

