
 CHEMBL3823043

530535  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3823043

>  <PubChem CID>
127052953

>  <Formula>
C172H262ClN43O52

>  <Molecular Weight>
3799.687000

>  <IUPAC Name>


>  <XlogP>
-8.5

>  <Hydrogen Bond Donors>
53

>  <Hydrogen Bond Acceptors>
56

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC1=CC(=CC=C1)Cl)C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC6=CN=CN6)N

>  <Isomeric SMILES>
CCCCC(C(=O)N[C@H](CC1=CC(=CC=C1)Cl)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC6=CN=CN6)N

>  <InChI Std. ID>
InChI=1S/C172H262ClN43O52/c1-23-28-48-103(192-148(245)107(53-55-128(226)227)193-157(254)119(71-131(232)233)206-164(261)123(79-218)209-154(251)113(63-94-41-31-29-32-42-94)202-163(260)122(78-217)190-127(225)77-185-145(242)118(70-130(230)231)189-126(224)76-184-144(241)101(175)67-99-75-181-80-186-99)146(243)200-115(65-96-45-39-46-98(173)62-96)162(259)215-140(93(22)221)171(268)213-136(87(16)26-4)167(264)207-111(60-83(10)11)153(250)205-121(73-133(236)237)158(255)198-110(59-82(8)9)152(249)197-109(58-81(6)7)151(248)188-89(18)142(239)187-90(19)143(240)191-105(51-40-57-182-172(179)180)147(244)204-120(72-132(234)235)159(256)201-114(64-95-43-33-30-34-44-95)161(258)212-135(86(15)25-3)166(263)208-117(68-125(177)223)156(253)203-116(66-97-74-183-102-49-36-35-47-100(97)102)155(252)199-112(61-84(12)13)160(257)211-134(85(14)24-2)165(262)195-106(52-54-124(176)222)150(247)214-138(91(20)219)169(266)194-104(50-37-38-56-174)149(246)210-137(88(17)27-5)168(265)216-139(92(21)220)170(267)196-108(141(178)238)69-129(228)229/h29-36,39,41-47,49,62,74-75,80-93,101,103-123,134-140,183,217-221H,23-28,37-38,40,48,50-61,63-73,76-79,174-175H2,1-22H3,(H2,176,222)(H2,177,223)(H2,178,238)(H,181,186)(H,184,241)(H,185,242)(H,187,239)(H,188,248)(H,189,224)(H,190,225)(H,191,240)(H,192,245)(H,193,254)(H,194,266)(H,195,262)(H,196,267)(H,197,249)(H,198,255)(H,199,252)(H,200,243)(H,201,256)(H,202,260)(H,203,253)(H,204,244)(H,205,250)(H,206,261)(H,207,264)(H,208,263)(H,209,251)(H,210,246)(H,211,257)(H,212,258)(H,213,268)(H,214,247)(H,215,259)(H,216,265)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H4,179,180,182)/t85-,86-,87-,88-,89-,90-,91+,92+,93+,101-,103?,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115+,116-,117-,118-,119-,120-,121-,122-,123-,134-,135-,136-,137-,138-,139-,140-/m0/s1

>  <InChI Key>
ATABOGIMUAIKCL-IWYXFKPCSA-N

