
 CHEMBL1651825

167176  0  0  0  0  0  0  0  0999 V2000
   20.0219    0.3792   10.4061 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1651825

>  <PubChem CID>
53324742

>  <Formula>
C67H76N14O8S2

>  <Molecular Weight>
1269.555000

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

>  <XlogP>
8.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
18

>  <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)CCOCCOCCOCCN7C=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)CCOCCOCCOCCN7C=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/C67H76N14O8S2/c1-43(82)81-55-26-23-50(71-61(84)46-19-17-45(18-20-46)44-13-10-9-11-14-44)36-54(55)67(7,42-66(81,5)6)48-21-24-53(25-22-48)89-41-52-40-80(78-76-52)28-30-87-32-34-88-33-31-86-29-27-79-39-51(75-77-79)37-70-56(83)38-69-49-16-12-15-47(35-49)59-57-58(68)60(62(85)74-65(2,3)4)91-63(57)73-64(72-59)90-8/h9-26,35-36,39-40,69H,27-34,37-38,41-42,68H2,1-8H3,(H,70,83)(H,71,84)(H,74,85)/t67-/m1/s1

>  <InChI Key>
HRBBGJYRISMCKP-XQIOEBDSSA-N

