
 CHEMBL1794007

520523  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1794007

>  <PubChem CID>
56668206

>  <Formula>
C160H266N50O44

>  <Molecular Weight>
3594.194000

>  <IUPAC Name>


>  <XlogP>
-12.6

>  <Hydrogen Bond Donors>
50

>  <Hydrogen Bond Acceptors>
51

>  <Canonical SMILES>
CCCCC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC1=O)CCC(=O)O)CCC(=O)N)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CC2=CNC=N2)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCC)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(C(C)CC)C(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C(CC4=CC=CC=C4)N

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCC(=O)O)CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)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](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H]([C@H](C)CC)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@@H](CC4=CC=CC=C4)N

>  <InChI Std. ID>
InChI=1S/C160H266N50O44/c1-20-24-38-93(187-144(241)105(50-58-122(219)220)199-150(247)111(69-82(11)12)206-156(253)125(83(13)14)208-146(243)106(51-59-123(221)222)197-139(236)99(44-35-65-179-160(172)173)191-149(246)109(67-80(7)8)203-151(248)110(68-81(9)10)204-152(249)113(72-91-75-175-78-181-91)201-132(229)92(162)70-89-36-27-26-28-37-89)133(230)182-86(17)129(226)185-97(42-33-63-177-158(168)169)137(234)195-103-48-56-120(216)176-62-32-30-41-95(188-142(239)102(47-55-118(165)214)194-145(242)104(196-143(103)240)49-57-121(217)218)134(231)183-87(18)130(227)186-101(46-54-117(164)213)141(238)193-100(45-53-116(163)212)135(232)184-88(19)131(228)200-112(71-90-74-174-77-180-90)153(250)207-115(76-211)155(252)205-114(73-119(166)215)154(251)192-98(43-34-64-178-159(170)171)138(235)189-96(40-29-31-61-161)140(237)202-108(66-79(5)6)148(245)190-94(39-25-21-2)136(233)198-107(52-60-124(223)224)147(244)210-127(85(16)23-4)157(254)209-126(128(167)225)84(15)22-3/h26-28,36-37,74-75,77-88,92-115,125-127,211H,20-25,29-35,38-73,76,161-162H2,1-19H3,(H2,163,212)(H2,164,213)(H2,165,214)(H2,166,215)(H2,167,225)(H,174,180)(H,175,181)(H,176,216)(H,182,230)(H,183,231)(H,184,232)(H,185,226)(H,186,227)(H,187,241)(H,188,239)(H,189,235)(H,190,245)(H,191,246)(H,192,251)(H,193,238)(H,194,242)(H,195,234)(H,196,240)(H,197,236)(H,198,233)(H,199,247)(H,200,228)(H,201,229)(H,202,237)(H,203,248)(H,204,249)(H,205,252)(H,206,253)(H,207,250)(H,208,243)(H,209,254)(H,210,244)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H4,168,169,177)(H4,170,171,178)(H4,172,173,179)/t84-,85-,86+,87+,88+,92-,93+,94+,95-,96+,97+,98+,99+,100+,101+,102-,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,125+,126+,127+/m1/s1

>  <InChI Key>
BYXIIQICFOHBMN-BICBBIRHSA-N

