
 CHEMBL3040656

226231  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3040656

>  <PubChem CID>
72205871

>  <Formula>
C82H114N20O10

>  <Molecular Weight>
1539.944000

>  <IUPAC Name>


>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCNC(=N)N)C(=O)NCC3=CC=C(C=C3)CNC(=O)NCCCCNC(=O)CCCC(=O)NCCN(CCN)CCNC(=O)CCCC(=O)NCCCCNC(=O)NCC4=CC=C(C=C4)CNC(=O)C(CCCNC(=N)N)NC(=O)C(C5=CC=CC=C5)C6=CC=CC=C6

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC3=CC=C(C=C3)CNC(=O)NCCCCNC(=O)CCCC(=O)NCCN(CCN)CCNC(=O)CCCC(=O)NCCCCNC(=O)NCC4=CC=C(C=C4)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)C(C5=CC=CC=C5)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C82H114N20O10/c83-43-52-102(53-50-90-71(105)33-17-31-69(103)88-44-13-15-46-94-81(111)98-57-61-39-35-59(36-40-61)55-96-75(107)67(29-19-48-92-79(84)85)100-77(109)73(63-21-5-1-6-22-63)64-23-7-2-8-24-64)54-51-91-72(106)34-18-32-70(104)89-45-14-16-47-95-82(112)99-58-62-41-37-60(38-42-62)56-97-76(108)68(30-20-49-93-80(86)87)101-78(110)74(65-25-9-3-10-26-65)66-27-11-4-12-28-66/h1-12,21-28,35-42,67-68,73-74H,13-20,29-34,43-58,83H2,(H,88,103)(H,89,104)(H,90,105)(H,91,106)(H,96,107)(H,97,108)(H,100,109)(H,101,110)(H4,84,85,92)(H4,86,87,93)(H2,94,98,111)(H2,95,99,112)/t67-,68-/m1/s1

>  <InChI Key>
IDQWZWSYCBLFKF-OQFFVEAFSA-N

