
 CHEMBL62228

 65 68  0  0  0  0  0  0  0  0999 V2000
   -8.1133    5.1371   -0.5622 C   0  0  0  0  0
   -6.9438    4.1699   -0.3673 C   0  0  0  0  0
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  5  6  2  0  0  0
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 32 63  1  0  0  0
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 33 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL62228

>  <PubChem CID>
44305770

>  <Formula>
C25H32N6O2

>  <Molecular Weight>
448.571000

>  <IUPAC Name>
(2S)-N-(4-aminobutyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylcarbamoylamino)-3-(1H-indol-3-yl)propanamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CC2=CC=CC=C21)NC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCCCCN

>  <Isomeric SMILES>
C1CN(CC2=CC=CC=C21)NC(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NCCCCN

>  <InChI Std. ID>
InChI=1S/C25H32N6O2/c26-12-5-6-13-27-24(32)23(15-20-16-28-22-10-4-3-9-21(20)22)29-25(33)30-31-14-11-18-7-1-2-8-19(18)17-31/h1-4,7-10,16,23,28H,5-6,11-15,17,26H2,(H,27,32)(H2,29,30,33)/t23-/m0/s1

>  <InChI Key>
BLQZIVNHYRDWGF-QHCPKHFHSA-N

