
 CHEMBL3394262

108114  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3394262

>  <PubChem CID>
118726006

>  <Formula>
C40H48N14O6

>  <Molecular Weight>
820.916000

>  <IUPAC Name>
4-[2-[3-[[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]propyl-propylamino]ethyl]-1,3-dihydroindol-2-one;formic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CCCN(CCCNC1=NC(=NC(=N1)N2CCOCC2)OC3=CC=C(C=C3)CCNC4=NC5=NC(=NN5C(=N4)N)C6=CC=CO6)CCC7=C8CC(=O)NC8=CC=C7.C(=O)O

>  <Isomeric SMILES>
CCCN(CCCNC1=NC(=NC(=N1)N2CCOCC2)OC3=CC=C(C=C3)CCNC4=NC5=NC(=NN5C(=N4)N)C6=CC=CO6)CCC7=C8CC(=O)NC8=CC=C7.C(=O)O

>  <InChI Std. ID>
InChI=1S/C39H46N14O4.CH2O2/c1-2-17-51(19-14-27-6-3-7-30-29(27)25-32(54)43-30)18-5-15-41-36-46-37(52-20-23-55-24-21-52)49-39(48-36)57-28-11-9-26(10-12-28)13-16-42-35-45-34(40)53-38(47-35)44-33(50-53)31-8-4-22-56-31;2-1-3/h3-4,6-12,22H,2,5,13-21,23-25H2,1H3,(H,43,54)(H,41,46,48,49)(H3,40,42,44,45,47,50);1H,(H,2,3)

>  <InChI Key>
AAPKSMKRZNHCHJ-UHFFFAOYSA-N

