
 CHEMBL503379

107112  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL503379

>  <PubChem CID>
25187952

>  <Formula>
C41H48F3N7O7S

>  <Molecular Weight>
839.932000

>  <IUPAC Name>
N-[(4R)-2-[(2S)-6-amino-1-(benzylamino)-1-oxohexan-2-yl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CS(=O)(=O)N1CC2(CCN(CC2)C(=O)NC3CC4=C(CN(C3=O)C(CCCCN)C(=O)NCC5=CC=CC=C5)NC6=CC=CC=C46)C7=CC=CC=C71.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CS(=O)(=O)N1CC2(CCN(CC2)C(=O)N[C@@H]3CC4=C(CN(C3=O)[C@@H](CCCCN)C(=O)NCC5=CC=CC=C5)NC6=CC=CC=C46)C7=CC=CC=C71.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C39H47N7O5S.C2HF3O2/c1-52(50,51)46-26-39(30-14-6-8-16-34(30)46)18-21-44(22-19-39)38(49)43-32-23-29-28-13-5-7-15-31(28)42-33(29)25-45(37(32)48)35(17-9-10-20-40)36(47)41-24-27-11-3-2-4-12-27;3-2(4,5)1(6)7/h2-8,11-16,32,35,42H,9-10,17-26,40H2,1H3,(H,41,47)(H,43,49);(H,6,7)/t32-,35+;/m1./s1

>  <InChI Key>
AOROARHDUIGAQH-ZATLWKIUSA-N

