
 CHEMBL1794010

509511  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1794010

>  <PubChem CID>
56668215

>  <Formula>
C157H263N45O44

>  <Molecular Weight>
3485.102000

>  <IUPAC Name>


>  <XlogP>
-9.3

>  <Hydrogen Bond Donors>
47

>  <Hydrogen Bond Acceptors>
49

>  <Canonical SMILES>
CCCCC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC1=O)CO)CC(=O)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(CC2=CNC=N2)NC(=O)C(CC3=CC=CC=C3)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](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)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]1CCC(=O)NCCCC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CO)CC(=O)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](CC2=CNC=N2)NC(=O)[C@H](CC3=CC=CC=C3)N

>  <InChI Std. ID>
InChI=1S/C157H263N45O44/c1-23-27-40-92(182-141(232)103(51-59-120(211)212)191-149(240)110(70-81(13)14)198-154(245)123(82(15)16)200-144(235)104(52-60-121(213)214)189-137(228)97(45-37-65-172-157(167)168)186-148(239)108(68-79(9)10)195-150(241)109(69-80(11)12)196-151(242)111(72-90-74-169-76-173-90)192-131(222)91(159)71-89-38-30-29-31-39-89)132(223)174-85(19)127(218)178-96(44-36-64-171-156(165)166)133(224)175-86(20)129(220)181-102(50-58-119(209)210)140(231)188-100(48-56-116(162)206)142(233)193-106(66-77(5)6)146(237)177-88(22)130(221)179-99(47-55-115(161)205)139(230)187-98(46-54-114(160)204)134(225)176-87(21)128(219)180-101-49-57-118(208)170-63-35-33-43-95(185-152(243)112(73-117(163)207)197-153(244)113(75-203)199-143(101)234)136(227)183-94(42-32-34-62-158)138(229)194-107(67-78(7)8)147(238)184-93(41-28-24-2)135(226)190-105(53-61-122(215)216)145(236)202-125(84(18)26-4)155(246)201-124(126(164)217)83(17)25-3/h29-31,38-39,74,76-88,91-113,123-125,203H,23-28,32-37,40-73,75,158-159H2,1-22H3,(H2,160,204)(H2,161,205)(H2,162,206)(H2,163,207)(H2,164,217)(H,169,173)(H,170,208)(H,174,223)(H,175,224)(H,176,225)(H,177,237)(H,178,218)(H,179,221)(H,180,219)(H,181,220)(H,182,232)(H,183,227)(H,184,238)(H,185,243)(H,186,239)(H,187,230)(H,188,231)(H,189,228)(H,190,226)(H,191,240)(H,192,222)(H,193,233)(H,194,229)(H,195,241)(H,196,242)(H,197,244)(H,198,245)(H,199,234)(H,200,235)(H,201,246)(H,202,236)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H4,165,166,171)(H4,167,168,172)/t83-,84-,85+,86+,87+,88+,91+,92+,93+,94+,95-,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112-,113+,123+,124+,125+/m1/s1

>  <InChI Key>
CJCOVJOOLONIPG-ULKLKXEZSA-N

