
 CHEMBL3717645

 85 90  0  0  0  0  0  0  0  0999 V2000
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   -3.7032   -8.5260   -0.9414 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3717645

>  <PubChem CID>
59819634

>  <Formula>
C36H37FN8O3

>  <Molecular Weight>
648.743000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1C2=CC=C(C=C2)F)C(=O)C3=CC4=C(C=C3)N(C(=N4)C5=CC(=CC=C5)OC6=CC=CC=C6)C(CCCN=C(N)N)C(=O)N

>  <Isomeric SMILES>
C1CN(CCN1C2=CC=C(C=C2)F)C(=O)C3=CC4=C(C=C3)N(C(=N4)C5=CC(=CC=C5)OC6=CC=CC=C6)[C@@H](CCCN=C(N)N)C(=O)N

>  <InChI Std. ID>
InChI=1S/C36H37FN8O3/c37-26-12-14-27(15-13-26)43-18-20-44(21-19-43)35(47)25-11-16-31-30(23-25)42-34(45(31)32(33(38)46)10-5-17-41-36(39)40)24-6-4-9-29(22-24)48-28-7-2-1-3-8-28/h1-4,6-9,11-16,22-23,32H,5,10,17-21H2,(H2,38,46)(H4,39,40,41)/t32-/m0/s1

>  <InChI Key>
DYFZGWGXKHXHBT-YTTGMZPUSA-N

