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228233  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50442557

>  <PubChem CID>
91898589

>  <Formula>
C82H112N18O16

>  <Molecular Weight>
1605.908000

>  <IUPAC Name>
N-[2-[2-aminoethyl-[2-[[4-[2-[2-[2-[[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl]amino]ethyl]-N'-[2-[2-[2-[[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethoxy]ethoxy]ethyl]butanediamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCN=C(N)NC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCN(CCN)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)NC(=NCCCC(C(=O)NCC3=CC=C(C=C3)O)NC(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)N)C(=O)NCC6=CC=C(C=C6)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@H](CCCN=C(N)NC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCN(CCN)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)NC(=NCCC[C@H](C(=O)NCC3=CC=C(C=C3)O)NC(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)N)C(=O)NCC6=CC=C(C=C6)O

>  <InChI Std. ID>
InChI=1S/C82H112N18O16/c83-37-46-100(47-40-86-69(103)33-35-71(105)88-42-49-113-53-55-115-51-44-92-81(111)98-79(84)90-38-13-23-67(75(107)94-57-59-25-29-65(101)30-26-59)96-77(109)73(61-15-5-1-6-16-61)62-17-7-2-8-18-62)48-41-87-70(104)34-36-72(106)89-43-50-114-54-56-116-52-45-93-82(112)99-80(85)91-39-14-24-68(76(108)95-58-60-27-31-66(102)32-28-60)97-78(110)74(63-19-9-3-10-20-63)64-21-11-4-12-22-64/h1-12,15-22,25-32,67-68,73-74,101-102H,13-14,23-24,33-58,83H2,(H,86,103)(H,87,104)(H,88,105)(H,89,106)(H,94,107)(H,95,108)(H,96,109)(H,97,110)(H4,84,90,92,98,111)(H4,85,91,93,99,112)/t67-,68-/m1/s1

>  <InChI Key>
MDRUGETYAVKWAV-OQFFVEAFSA-N

