
 CHEMBL1651829

146155  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1651829

>  <PubChem CID>
53320759

>  <Formula>
C61H64N14O5S2

>  <Molecular Weight>
1137.396000

>  <IUPAC Name>
4-[3-[[2-[[1-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

>  <XlogP>
8.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(=O)N1C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(CC1(C)C)(C)C5=CC=C(C=C5)OCC6=CN(N=N6)CCN7C=C(N=N7)CNC(=O)CNC8=CC=CC(=C8)C9=C1C(=C(SC1=NC(=N9)SC)C(=O)NC(C)(C)C)N

>  <Isomeric SMILES>
CC(=O)N1C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)[C@](CC1(C)C)(C)C5=CC=C(C=C5)OCC6=CN(N=N6)CCN7C=C(N=N7)CNC(=O)CNC8=CC=CC(=C8)C9=C1C(=C(SC1=NC(=N9)SC)C(=O)NC(C)(C)C)N

>  <InChI Std. ID>
InChI=1S/C61H64N14O5S2/c1-37(76)75-49-26-23-44(65-55(78)40-19-17-39(18-20-40)38-13-10-9-11-14-38)30-48(49)61(7,36-60(75,5)6)42-21-24-47(25-22-42)80-35-46-34-74(72-70-46)28-27-73-33-45(69-71-73)31-64-50(77)32-63-43-16-12-15-41(29-43)53-51-52(62)54(56(79)68-59(2,3)4)82-57(51)67-58(66-53)81-8/h9-26,29-30,33-34,63H,27-28,31-32,35-36,62H2,1-8H3,(H,64,77)(H,65,78)(H,68,79)/t61-/m0/s1

>  <InChI Key>
ONPNZMGRFBOPLV-WMNDHARXSA-N

