
 CHEMBL114303

 71 75  0  0  0  0  0  0  0  0999 V2000
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  1 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL114303

>  <PubChem CID>
44341609

>  <Formula>
C28H36N6O

>  <Molecular Weight>
472.637000

>  <IUPAC Name>
4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC=C1CN(C)CC2(CCN(CC2)CCCC3=CNC4=C3C=C(C=C4)N5C=NN=C5)O

>  <Isomeric SMILES>
CC1=CC=CC=C1CN(C)CC2(CCN(CC2)CCCC3=CNC4=C3C=C(C=C4)N5C=NN=C5)O

>  <InChI Std. ID>
InChI=1S/C28H36N6O/c1-22-6-3-4-7-24(22)18-32(2)19-28(35)11-14-33(15-12-28)13-5-8-23-17-29-27-10-9-25(16-26(23)27)34-20-30-31-21-34/h3-4,6-7,9-10,16-17,20-21,29,35H,5,8,11-15,18-19H2,1-2H3

>  <InChI Key>
AOXWFPMGOREYLC-UHFFFAOYSA-N

