
 CHEMBL59511

 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>
CHEMBL59511

>  <PubChem CID>
3008904

>  <Formula>
C33H39N5O2

>  <Molecular Weight>
537.708000

>  <IUPAC Name>
3-[(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=CC(=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=CC(=C4)C#N)C5=CC=CC=C5

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

>  <InChI Key>
UALHUWYCEAVLAG-UHFFFAOYSA-N

