
 CHEMBL260750

214226  0  0  0  0  0  0  0  0999 V2000
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100101  2  0  0  0
100105  1  0  0  0
101102  1  0  0  0
101107  1  0  0  0
102103  2  0  0  0
102196  1  0  0  0
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104198  1  0  0  0
105106  1  0  0  0
108110  1  0  0  0
108109  2  0  0  0
110111  1  0  0  0
111112  1  0  0  0
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112201  1  0  0  0
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122123  1  0  0  0
122209  1  0  0  0
123124  1  0  0  0
123210  1  0  0  0
123211  1  0  0  0
124212  1  0  0  0
124213  1  0  0  0
124214  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL260750

>  <PubChem CID>
44451408

>  <Formula>
C92H90F4N16O12

>  <Molecular Weight>
1687.826000

>  <IUPAC Name>


>  <XlogP>
10.1

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
CCNC(=O)NC1=CC=C(C=C1)C2=C(N3C(=O)C(=CN(C3=N2)CC4=C(C=CC=C4F)F)C(=O)OCC)CN(CC5=CC=CC=C5)CC(=O)N6CCCC6C(=O)NCC#CC7=CC=C(C=C7)C#CCNC(=O)C8CCCN8C(=O)CN(CC9=CC=CC=C9)CC1=C(N=C2N1C(=O)C(=CN2CC1=C(C=CC=C1F)F)C(=O)OCC)C1=CC=C(C=C1)NC(=O)NCC

>  <Isomeric SMILES>
CCNC(=O)NC1=CC=C(C=C1)C2=C(N3C(=O)C(=CN(C3=N2)CC4=C(C=CC=C4F)F)C(=O)OCC)CN(CC5=CC=CC=C5)CC(=O)N6CCC[C@H]6C(=O)NCC#CC7=CC=C(C=C7)C#CCNC(=O)[C@@H]8CCCN8C(=O)CN(CC9=CC=CC=C9)CC1=C(N=C2N1C(=O)C(=CN2CC1=C(C=CC=C1F)F)C(=O)OCC)C1=CC=C(C=C1)NC(=O)NCC

>  <InChI Std. ID>
InChI=1S/C92H90F4N16O12/c1-5-97-89(121)101-65-41-37-63(38-42-65)81-77(111-85(117)69(87(119)123-7-3)53-107(91(111)103-81)51-67-71(93)27-15-28-72(67)94)55-105(49-61-21-11-9-12-22-61)57-79(113)109-47-19-31-75(109)83(115)99-45-17-25-59-33-35-60(36-34-59)26-18-46-100-84(116)76-32-20-48-110(76)80(114)58-106(50-62-23-13-10-14-24-62)56-78-82(64-39-43-66(44-40-64)102-90(122)98-6-2)104-92-108(52-68-73(95)29-16-30-74(68)96)54-70(86(118)112(78)92)88(120)124-8-4/h9-16,21-24,27-30,33-44,53-54,75-76H,5-8,19-20,31-32,45-52,55-58H2,1-4H3,(H,99,115)(H,100,116)(H2,97,101,121)(H2,98,102,122)/t75-,76-/m0/s1

>  <InChI Key>
AYSNZGNKUTWZLL-KAUZTFBMSA-N

