
 CHEMBL3797434

 65 69  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3797434

>  <PubChem CID>
72696441

>  <Formula>
C26H30N6O3

>  <Molecular Weight>
474.565000

>  <IUPAC Name>
3-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)N1C(=NN=N1)C(C2=C(C(=CC=C2)OC)OC)N3CCC4=C(CC3=O)NC5=CC=CC=C45

>  <Isomeric SMILES>
CC(C)(C)N1C(=NN=N1)C(C2=C(C(=CC=C2)OC)OC)N3CCC4=C(CC3=O)NC5=CC=CC=C45

>  <InChI Std. ID>
InChI=1S/C26H30N6O3/c1-26(2,3)32-25(28-29-30-32)23(18-10-8-12-21(34-4)24(18)35-5)31-14-13-17-16-9-6-7-11-19(16)27-20(17)15-22(31)33/h6-12,23,27H,13-15H2,1-5H3

>  <InChI Key>
BYEIXIKFOVPWNG-UHFFFAOYSA-N

