
 CHEMBL3974711

 77 81  0  0  0  0  0  0  0  0999 V2000
    1.2653    4.0622    2.4181 C   0  0  0  0  0
    2.5140    4.9286    2.6125 C   0  0  0  0  0
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    6.7884   -0.3395   -6.8038 H   0  0  0  0  0
   11.0952   -2.6755   -2.1496 H   0  0  0  0  0
    9.6628   -4.7443   -2.5247 H   0  0  0  0  0
   11.3661   -5.0744   -2.3799 H   0  0  0  0  0
    9.9350   -6.6505   -1.0196 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3974711

>  <PubChem CID>
59176632

>  <Formula>
C31H39N5O2

>  <Molecular Weight>
513.686000

>  <IUPAC Name>
tert-butyl 2-[3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetate

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)OC(=O)CN1C2=CC=CC=C2C3=CC(=NC=C31)CN(CCCCN)C4CCCC5=C4N=CC=C5

>  <Isomeric SMILES>
CC(C)(C)OC(=O)CN1C2=CC=CC=C2C3=CC(=NC=C31)CN(CCCCN)[C@H]4CCCC5=C4N=CC=C5

>  <InChI Std. ID>
InChI=1S/C31H39N5O2/c1-31(2,3)38-29(37)21-36-26-13-5-4-12-24(26)25-18-23(34-19-28(25)36)20-35(17-7-6-15-32)27-14-8-10-22-11-9-16-33-30(22)27/h4-5,9,11-13,16,18-19,27H,6-8,10,14-15,17,20-21,32H2,1-3H3/t27-/m0/s1

>  <InChI Key>
AOOHTIPPARZMSX-MHZLTWQESA-N

