
 CHEMBL2369693

519522  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2369693

>  <PubChem CID>
73351508

>  <Formula>
C160H265N49O45

>  <Molecular Weight>
3595.178000

>  <IUPAC Name>


>  <XlogP>
-12.0

>  <Hydrogen Bond Donors>
50

>  <Hydrogen Bond Acceptors>
52

>  <Canonical SMILES>
CCCCC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC1=O)C)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](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)C)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/C160H265N49O45/c1-20-24-38-93(186-143(240)105(50-58-122(219)220)198-150(247)111(69-82(11)12)205-156(253)125(83(13)14)207-146(243)106(51-59-123(221)222)196-139(236)99(44-35-65-178-160(171)172)190-149(246)109(67-80(7)8)202-151(248)110(68-81(9)10)203-152(249)113(72-91-75-174-78-180-91)200-132(229)92(162)70-89-36-27-26-28-37-89)133(230)181-86(17)129(226)184-97(42-33-63-176-158(167)168)137(234)194-103(48-56-120(215)216)145(242)195-104(49-57-121(217)218)144(241)192-101(46-54-117(164)212)142(239)193-102-47-55-119(214)175-62-32-30-41-95(187-141(238)100(45-53-116(163)211)185-130(227)87(18)183-135(102)232)134(231)182-88(19)131(228)199-112(71-90-74-173-77-179-90)153(250)206-115(76-210)155(252)204-114(73-118(165)213)154(251)191-98(43-34-64-177-159(169)170)138(235)188-96(40-29-31-61-161)140(237)201-108(66-79(5)6)148(245)189-94(39-25-21-2)136(233)197-107(52-60-124(223)224)147(244)209-127(85(16)23-4)157(254)208-126(128(166)225)84(15)22-3/h26-28,36-37,74-75,77-88,92-115,125-127,210H,20-25,29-35,38-73,76,161-162H2,1-19H3,(H2,163,211)(H2,164,212)(H2,165,213)(H2,166,225)(H,173,179)(H,174,180)(H,175,214)(H,181,230)(H,182,231)(H,183,232)(H,184,226)(H,185,227)(H,186,240)(H,187,238)(H,188,235)(H,189,245)(H,190,246)(H,191,251)(H,192,241)(H,193,239)(H,194,234)(H,195,242)(H,196,236)(H,197,233)(H,198,247)(H,199,228)(H,200,229)(H,201,237)(H,202,248)(H,203,249)(H,204,252)(H,205,253)(H,206,250)(H,207,243)(H,208,254)(H,209,244)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H4,167,168,176)(H4,169,170,177)(H4,171,172,178)/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-/m0/s1

>  <InChI Key>
QBKRBQAPESJEEH-ILUIQZQZSA-N

