
 CHEMBL3716995

 76 81  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3716995

>  <PubChem CID>
89224506

>  <Formula>
C33H31N9O3

>  <Molecular Weight>
601.671000

>  <IUPAC Name>
1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(1H-indazol-6-yl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)C3=NC4=C(N3C(CCCN=C(N)N)C(=O)N)C=CC(=C4)C(=O)NC5=CC6=C(C=C5)C=NN6

>  <Isomeric SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)C3=NC4=C(N3[C@H](CCCN=C(N)N)C(=O)N)C=CC(=C4)C(=O)NC5=CC6=C(C=C5)C=NN6

>  <InChI Std. ID>
InChI=1S/C33H31N9O3/c34-30(43)29(10-5-15-37-33(35)36)42-28-14-12-21(32(44)39-23-13-11-22-19-38-41-26(22)18-23)17-27(28)40-31(42)20-6-4-9-25(16-20)45-24-7-2-1-3-8-24/h1-4,6-9,11-14,16-19,29H,5,10,15H2,(H2,34,43)(H,38,41)(H,39,44)(H4,35,36,37)/t29-/m1/s1

>  <InChI Key>
IHCGUCMLVARRJW-GDLZYMKVSA-N

