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216219  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50347825

>  <PubChem CID>
91932312

>  <Formula>
C72H106N22O16

>  <Molecular Weight>
1535.778000

>  <IUPAC Name>


>  <XlogP>
-4.6

>  <Hydrogen Bond Donors>
23

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)CN

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)CN

>  <InChI Std. ID>
InChI=1S/C72H106N22O16/c73-30-12-10-22-48(87-63(103)49(23-11-13-31-74)88-64(104)50(24-14-32-81-71(77)78)90-69(109)56(41-95)93-66(106)53(85-58(98)38-75)37-46-26-28-47(97)29-27-46)62(102)84-39-59(99)83-40-60(100)86-54(35-44-18-6-2-7-19-44)67(107)94-57(42-96)70(110)92-55(36-45-20-8-3-9-21-45)68(108)89-51(25-15-33-82-72(79)80)65(105)91-52(61(76)101)34-43-16-4-1-5-17-43/h1-9,16-21,26-29,48-57,95-97H,10-15,22-25,30-42,73-75H2,(H2,76,101)(H,83,99)(H,84,102)(H,85,98)(H,86,100)(H,87,103)(H,88,104)(H,89,108)(H,90,109)(H,91,105)(H,92,110)(H,93,106)(H,94,107)(H4,77,78,81)(H4,79,80,82)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1

>  <InChI Key>
KUVCXHIEKAURFX-UHLSBEBOSA-N

