
 CHEMBL451962

 82 86  0  0  0  0  0  0  0  0999 V2000
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    5.5536    3.5895   -3.5621 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL451962

>  <PubChem CID>
44581438

>  <Formula>
C34H39N5O4

>  <Molecular Weight>
581.717000

>  <IUPAC Name>
(2S)-N-[(4R)-2-[2-(benzylamino)-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC(=C1CC(C(=O)NC2CC3=C(CN(C2=O)CC(=O)NCC4=CC=CC=C4)NC5=CC=CC=C35)N(C)C)C)O

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C[C@@H](C(=O)N[C@@H]2CC3=C(CN(C2=O)CC(=O)NCC4=CC=CC=C4)NC5=CC=CC=C35)N(C)C)C)O

>  <InChI Std. ID>
InChI=1S/C34H39N5O4/c1-21-14-24(40)15-22(2)26(21)17-31(38(3)4)33(42)37-29-16-27-25-12-8-9-13-28(25)36-30(27)19-39(34(29)43)20-32(41)35-18-23-10-6-5-7-11-23/h5-15,29,31,36,40H,16-20H2,1-4H3,(H,35,41)(H,37,42)/t29-,31+/m1/s1

>  <InChI Key>
AEPMYORXXJWXPR-VEEOACQBSA-N

