
 CHEMBL3971447

 59 63  0  0  0  0  0  0  0  0999 V2000
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    9.8345    6.0776   -1.8008 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3971447

>  <PubChem CID>
52939783

>  <Formula>
C25H27N5O2

>  <Molecular Weight>
429.524000

>  <IUPAC Name>
5-[3-[1-[(3S)-3-aminopyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)N5CCC(C5)N)C#N

>  <Isomeric SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)N5CC[C@@H](C5)N)C#N

>  <InChI Std. ID>
InChI=1S/C25H27N5O2/c1-15(2)31-23-9-6-16(12-17(23)13-26)25-28-24(29-32-25)21-5-3-4-20-19(21)7-8-22(20)30-11-10-18(27)14-30/h3-6,9,12,15,18,22H,7-8,10-11,14,27H2,1-2H3/t18-,22?/m0/s1

>  <InChI Key>
AHJFTYAPMAQGIJ-HXBUSHRASA-N

