
 CHEMBL429726

399401  0  0  0  0  0  0  0  0999 V2000
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169377  1  0  0  0
169378  1  0  0  0
170171  1  0  0  0
170379  1  0  0  0
171173  1  0  0  0
171172  2  0  0  0
173178  1  0  0  0
173174  1  0  0  0
173380  1  0  0  0
174175  1  0  0  0
174381  1  0  0  0
174382  1  0  0  0
175177  1  0  0  0
175176  2  0  0  0
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178179  1  0  0  0
178384  1  0  0  0
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181385  1  0  0  0
182386  1  0  0  0
182387  1  0  0  0
182388  1  0  0  0
183184  1  0  0  0
183389  1  0  0  0
184186  1  0  0  0
184185  2  0  0  0
186195  1  0  0  0
186187  1  0  0  0
186390  1  0  0  0
187188  1  0  0  0
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191192  1  0  0  0
191194  1  0  0  0
192193  2  0  0  0
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195398  1  0  0  0
195399  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL429726

>  <PubChem CID>
44311091

>  <Formula>
C125H204N36O34

>  <Molecular Weight>
2755.225000

>  <IUPAC Name>


>  <XlogP>
-8.5

>  <Hydrogen Bond Donors>
40

>  <Hydrogen Bond Acceptors>
39

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

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C125H204N36O34/c1-17-66(12)99(160-104(176)69(15)141-112(184)90(57-97(171)172)149-103(175)67(13)140-105(177)76(128)53-72-33-37-74(165)38-34-72)122(194)155-88(54-71-27-19-18-20-28-71)118(190)161-100(70(16)164)123(195)156-89(56-95(131)169)117(189)158-92(60-163)120(192)153-87(55-73-35-39-75(166)40-36-73)116(188)148-81(32-26-48-138-125(135)136)108(180)147-79(30-22-24-46-127)111(183)159-98(65(10)11)121(193)154-83(49-61(2)3)106(178)139-58-96(170)143-82(42-44-94(130)168)110(182)151-86(52-64(8)9)115(187)157-91(59-162)119(191)142-68(14)102(174)145-80(31-25-47-137-124(133)134)107(179)146-78(29-21-23-45-126)109(181)150-85(51-63(6)7)114(186)152-84(50-62(4)5)113(185)144-77(101(132)173)41-43-93(129)167/h18-20,27-28,33-40,61-70,76-92,98-100,162-166H,17,21-26,29-32,41-60,126-128H2,1-16H3,(H2,129,167)(H2,130,168)(H2,131,169)(H2,132,173)(H,139,178)(H,140,177)(H,141,184)(H,142,191)(H,143,170)(H,144,185)(H,145,174)(H,146,179)(H,147,180)(H,148,188)(H,149,175)(H,150,181)(H,151,182)(H,152,186)(H,153,192)(H,154,193)(H,155,194)(H,156,195)(H,157,187)(H,158,189)(H,159,183)(H,160,176)(H,161,190)(H,171,172)(H4,133,134,137)(H4,135,136,138)/t66-,67-,68-,69-,70+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,98-,99-,100-/m0/s1

>  <InChI Key>
IPHRHVKHQSEZEY-KQAGPMLXSA-N

