
 CHEMBL301636

 65 68  0  0  0  0  0  0  0  0999 V2000
   -4.5368   -3.4807   -3.5784 C   0  0  0  0  0
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    3.8629  -10.3894    3.2717 H   0  0  0  0  0
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    3.8157   -8.6727    6.4947 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
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  9 40  1  0  0  0
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 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL301636

>  <PubChem CID>
44301811

>  <Formula>
C26H31N5O3

>  <Molecular Weight>
461.566000

>  <IUPAC Name>
4-aminobutyl N-[(2S)-3-(1H-indol-3-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]carbamate

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)OCCCCN

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OCCCCN

>  <InChI Std. ID>
InChI=1S/C26H31N5O3/c27-12-5-6-14-34-26(33)31-24(15-19-17-30-23-10-4-2-8-21(19)23)25(32)28-13-11-18-16-29-22-9-3-1-7-20(18)22/h1-4,7-10,16-17,24,29-30H,5-6,11-15,27H2,(H,28,32)(H,31,33)/t24-/m0/s1

>  <InChI Key>
FBJCBOPNWSSQBZ-DEOSSOPVSA-N

