
 CHEMBL301475

 62 65  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0
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  1 38  1  0  0  0
  2  3  1  0  0  0
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  5  6  2  0  0  0
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  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL301475

>  <PubChem CID>
22132503

>  <Formula>
C25H26F3N3O4S

>  <Molecular Weight>
521.555000

>  <IUPAC Name>
[2-[4-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CC2=C1C=CC(=C2)OS(=O)(=O)C(F)(F)F)CCCCNC(=O)C=CC3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
C1CN(CC2=C1C=CC(=C2)OS(=O)(=O)C(F)(F)F)CCCCNC(=O)/C=C/C3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C25H26F3N3O4S/c26-25(27,28)36(33,34)35-21-9-7-18-11-14-31(17-20(18)15-21)13-4-3-12-29-24(32)10-8-19-16-30-23-6-2-1-5-22(19)23/h1-2,5-10,15-16,30H,3-4,11-14,17H2,(H,29,32)/b10-8+

>  <InChI Key>
AFKRYMMWFODFAD-CSKARUKUSA-N

