
 CHEMBL2368116

589590  0  0  0  0  0  0  0  0999 V2000
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273274  1  0  0  0
273581  1  0  0  0
274276  1  0  0  0
274275  2  0  0  0
276281  1  0  0  0
276277  1  0  0  0
276582  1  0  0  0
277278  1  0  0  0
277583  1  0  0  0
277584  1  0  0  0
278280  1  0  0  0
278279  2  0  0  0
280585  1  0  0  0
281282  1  0  0  0
281586  1  0  0  0
282284  1  0  0  0
282283  2  0  0  0
284587  1  0  0  0
284588  1  0  0  0
284589  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2368116

>  <PubChem CID>
73349901

>  <Formula>
C181H305N49O54

>  <Molecular Weight>
4031.720000

>  <IUPAC Name>


>  <XlogP>
-15.4

>  <Hydrogen Bond Donors>
55

>  <Hydrogen Bond Acceptors>
61

>  <Canonical SMILES>
CCCCC(C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)NC(C(C)CC)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)(CC(C)C)NC(=O)C(CC1=CNC=N1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@H]([C@H](C)CC)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C181H305N49O54/c1-27-31-47-105(201-149(256)106(48-35-39-68-182)202-153(260)110(52-43-72-195-178(190)191)206-166(273)123(78-94(13)14)225-176(283)180(25,85-95(15)16)229-172(279)125(80-104-87-194-89-197-104)221-167(274)124(79-103-45-33-32-34-46-103)220-171(278)130(88-231)224-165(272)122(77-93(11)12)219-170(277)128(83-140(248)249)200-102(24)232)160(267)226-143(98(20)29-3)175(282)214-118(60-67-139(246)247)161(268)227-144(99(21)30-4)174(281)213-117(59-66-138(244)245)159(266)205-107(49-36-40-69-183)150(257)208-112(54-61-131(186)233)155(262)212-115(57-64-136(240)241)157(264)204-108(50-37-41-70-184)151(258)210-114(56-63-135(238)239)156(263)203-109(51-38-42-71-185)152(259)211-116(58-65-137(242)243)158(265)209-113(55-62-134(236)237)148(255)199-100(22)146(253)198-101(23)147(254)215-126(81-132(187)234)169(276)222-127(82-133(188)235)168(275)207-111(53-44-73-196-179(192)193)154(261)216-119(74-90(5)6)162(269)217-120(75-91(7)8)163(270)218-121(76-92(9)10)164(271)223-129(84-141(250)251)173(280)230-181(26,86-96(17)18)177(284)228-142(145(189)252)97(19)28-2/h32-34,45-46,87,89-101,105-130,142-144,231H,27-31,35-44,47-86,88,182-185H2,1-26H3,(H2,186,233)(H2,187,234)(H2,188,235)(H2,189,252)(H,194,197)(H,198,253)(H,199,255)(H,200,232)(H,201,256)(H,202,260)(H,203,263)(H,204,264)(H,205,266)(H,206,273)(H,207,275)(H,208,257)(H,209,265)(H,210,258)(H,211,259)(H,212,262)(H,213,281)(H,214,282)(H,215,254)(H,216,261)(H,217,269)(H,218,270)(H,219,277)(H,220,278)(H,221,274)(H,222,276)(H,223,271)(H,224,272)(H,225,283)(H,226,267)(H,227,268)(H,228,284)(H,229,279)(H,230,280)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H4,190,191,195)(H4,192,193,196)/t97-,98+,99+,100+,101+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124-,125+,126+,127+,128+,129+,130+,142-,143+,144+,180+,181+/m1/s1

>  <InChI Key>
QBZAHNFIFYKUAQ-WKQCXAJNSA-N

