
 CHEMBL1774210

144149  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   7   1  76  -1
M  END

>  <Chemical Name>
CHEMBL1774210

>  <PubChem CID>
54587218

>  <Formula>
C58H68F3N9O6

>  <Molecular Weight>
1044.234000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=CC(=CC(=[N+]1CCCCCC(=O)NC(=NCCCC(C(=O)NCC2=CC=C(C=C2)CNC(=O)N)NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)N)C)C=CC5=CC6=C7C(=C5)CCCN7CCC6.C(=O)(C(F)(F)F)[O-]

>  <Isomeric SMILES>
CC1=CC(=CC(=[N+]1CCCCCC(=O)NC(=NCCC[C@H](C(=O)NCC2=CC=C(C=C2)CNC(=O)N)NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)N)C)/C=C/C5=CC6=C7C(=C5)CCCN7CCC6.C(=O)(C(F)(F)F)[O-]

>  <InChI Std. ID>
InChI=1S/C56H67N9O4.C2HF3O2/c1-39-33-43(27-28-44-35-47-19-13-30-64-31-14-20-48(36-44)52(47)64)34-40(2)65(39)32-11-5-10-22-50(66)63-55(57)59-29-12-21-49(53(67)60-37-41-23-25-42(26-24-41)38-61-56(58)69)62-54(68)51(45-15-6-3-7-16-45)46-17-8-4-9-18-46;3-2(4,5)1(6)7/h3-4,6-9,15-18,23-28,33-36,49,51H,5,10-14,19-22,29-32,37-38H2,1-2H3,(H7-,57,58,59,60,61,62,63,66,67,68,69);(H,6,7)/t49-;/m1./s1

>  <InChI Key>
BRUUCAKPYVFGTR-RNKBXTRMSA-N

