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174371  1  0  0  0
175177  1  0  0  0
175176  2  0  0  0
177372  1  0  0  0
177373  1  0  0  0
178179  1  0  0  0
178374  1  0  0  0
179181  1  0  0  0
179180  2  0  0  0
181185  1  0  0  0
181182  1  0  0  0
181375  1  0  0  0
182183  1  0  0  0
182376  1  0  0  0
182377  1  0  0  0
183184  1  0  0  0
183378  1  0  0  0
183379  1  0  0  0
184185  1  0  0  0
184380  1  0  0  0
184381  1  0  0  0
185186  1  0  0  0
186188  1  0  0  0
186187  2  0  0  0
188189  1  0  0  0
188382  1  0  0  0
188383  1  0  0  0
189190  1  0  0  0
189384  1  0  0  0
190192  1  0  0  0
190191  2  0  0  0
192195  1  0  0  0
192193  1  0  0  0
192385  1  0  0  0
193194  1  0  0  0
193386  1  0  0  0
193387  1  0  0  0
194388  1  0  0  0
195196  1  0  0  0
195389  1  0  0  0
196198  1  0  0  0
196197  2  0  0  0
198200  1  0  0  0
198199  1  0  0  0
198390  1  0  0  0
199391  1  0  0  0
199392  1  0  0  0
199393  1  0  0  0
200394  1  0  0  0
200395  1  0  0  0
M  END

>  <Chemical Name>
600171-70-8

>  <PubChem CID>
56662958

>  <Formula>
C126H195N37O37

>  <Molecular Weight>
2820.168000

>  <IUPAC Name>


>  <XlogP>
-13.2

>  <Hydrogen Bond Donors>
45

>  <Hydrogen Bond Acceptors>
42

>  <Canonical SMILES>
CC(C)CC(C(=O)NCC(=O)NC(C(C)O)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(CO)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)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(CCCNC(=N)N)C(=O)NC(CC4=CC=CC=C4)C(=O)N)NC(=O)C5CCCN5C(=O)CNC(=O)C(CO)NC(=O)C(C)N

>  <Isomeric SMILES>
C[C@H]([C@@H](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](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCCN5C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)N)O

>  <InChI Std. ID>
InChI=1S/C126H195N37O37/c1-65(2)49-83(155-122(199)94-35-24-48-163(94)98(174)59-142-107(184)89(60-164)157-103(180)68(7)128)106(183)141-58-97(173)162-101(70(9)169)123(200)156-84(50-66(3)4)113(190)143-69(8)104(181)145-80(40-42-99(175)176)111(188)150-81(41-43-100(177)178)112(189)152-85(51-67(5)6)114(191)158-93(64-168)121(198)161-92(63-167)120(197)154-88(55-74-36-38-75(170)39-37-74)117(194)160-90(61-165)118(195)149-78(33-22-46-137-125(132)133)109(186)147-77(32-21-45-136-124(130)131)108(185)146-76(31-19-20-44-127)105(182)140-56-95(171)139-57-96(172)144-86(53-72-27-15-11-16-28-72)115(192)159-91(62-166)119(196)153-87(54-73-29-17-12-18-30-73)116(193)148-79(34-23-47-138-126(134)135)110(187)151-82(102(129)179)52-71-25-13-10-14-26-71/h10-18,25-30,36-39,65-70,76-94,101,164-170H,19-24,31-35,40-64,127-128H2,1-9H3,(H2,129,179)(H,139,171)(H,140,182)(H,141,183)(H,142,184)(H,143,190)(H,144,172)(H,145,181)(H,146,185)(H,147,186)(H,148,193)(H,149,195)(H,150,188)(H,151,187)(H,152,189)(H,153,196)(H,154,197)(H,155,199)(H,156,200)(H,157,180)(H,158,191)(H,159,192)(H,160,194)(H,161,198)(H,162,173)(H,175,176)(H,177,178)(H4,130,131,136)(H4,132,133,137)(H4,134,135,138)/t68-,69-,70+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,101-/m0/s1

>  <InChI Key>
GZORTMDPMZLEID-JHPUGHCGSA-N

