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183184  1  0  0  0
183374  1  0  0  0
183375  1  0  0  0
184185  1  0  0  0
184376  1  0  0  0
185187  1  0  0  0
185186  2  0  0  0
187190  1  0  0  0
187188  1  0  0  0
187377  1  0  0  0
188189  1  0  0  0
188378  1  0  0  0
188379  1  0  0  0
189380  1  0  0  0
190191  1  0  0  0
190381  1  0  0  0
191193  1  0  0  0
191192  2  0  0  0
193197  1  0  0  0
193194  1  0  0  0
193382  1  0  0  0
194196  1  0  0  0
194195  1  0  0  0
194383  1  0  0  0
195384  1  0  0  0
195385  1  0  0  0
195386  1  0  0  0
196387  1  0  0  0
197388  1  0  0  0
197389  1  0  0  0
M  END

>  <Chemical Name>
BDBM50347849

>  <PubChem CID>
91932316

>  <Formula>
C125H192N36O36

>  <Molecular Weight>
2775.127000

>  <IUPAC Name>


>  <XlogP>
-14.1

>  <Hydrogen Bond Donors>
40

>  <Hydrogen Bond Acceptors>
41

>  <Canonical SMILES>
CC(C)CC(C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)NC(CO)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCN=C(N)N)C(=O)NCC4=CC=CC=C4)NC(=O)C5CCCN5C(=O)CNC(=O)C(CO)NC(=O)C(C(C)O)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC5=CC=CC=C5)N)O

>  <InChI Std. ID>
InChI=1S/C125H192N36O36/c1-66(2)49-82(157-122(196)93-35-24-48-161(93)100(173)62-142-109(183)90(63-162)160-123(197)103(130)70(8)165)107(181)140-61-99(172)146-89(56-95(129)168)119(193)154-83(50-67(3)4)114(188)143-69(7)104(178)147-80(40-42-101(174)175)112(186)152-81(41-43-102(176)177)113(187)153-84(51-68(5)6)115(189)156-88(55-94(128)167)108(182)141-60-98(171)145-86(54-73-36-38-75(166)39-37-73)117(191)158-91(64-163)120(194)151-79(34-23-47-136-125(133)134)111(185)150-78(32-19-21-45-127)110(184)148-76(31-18-20-44-126)106(180)139-58-96(169)137-59-97(170)144-85(52-71-25-12-9-13-26-71)116(190)159-92(65-164)121(195)155-87(53-72-27-14-10-15-28-72)118(192)149-77(33-22-46-135-124(131)132)105(179)138-57-74-29-16-11-17-30-74/h9-17,25-30,36-39,66-70,76-93,103,162-166H,18-24,31-35,40-65,126-127,130H2,1-8H3,(H2,128,167)(H2,129,168)(H,137,169)(H,138,179)(H,139,180)(H,140,181)(H,141,182)(H,142,183)(H,143,188)(H,144,170)(H,145,171)(H,146,172)(H,147,178)(H,148,184)(H,149,192)(H,150,185)(H,151,194)(H,152,186)(H,153,187)(H,154,193)(H,155,195)(H,156,189)(H,157,196)(H,158,191)(H,159,190)(H,160,197)(H,174,175)(H,176,177)(H4,131,132,135)(H4,133,134,136)/t69-,70+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,103-/m0/s1

>  <InChI Key>
SGBKYVPURRZUNH-JWXYZOMLSA-N

