
 CHEMBL3823334

483489  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3823334

>  <PubChem CID>
127052351

>  <Formula>
C159H236N40O47S

>  <Molecular Weight>
3491.930000

>  <IUPAC Name>


>  <XlogP>
-8.6

>  <Hydrogen Bond Donors>
49

>  <Hydrogen Bond Acceptors>
52

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC1=CC=CS1)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(CC2=CC=C(C=C2)O)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(CC3=CC=CC=C3)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CC4=CNC5=CC=CC=C54)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)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC7=CN=CN7)N

>  <Isomeric SMILES>
CCCCC(C(=O)N[C@H](CC1=CC=CS1)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](CC2=CC=C(C=C2)O)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](CC3=CC=CC=C3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)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)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC7=CN=CN7)N

>  <InChI Std. ID>
InChI=1S/C159H236N40O47S/c1-18-22-41-98(179-138(226)101(50-52-121(209)210)180-146(234)112(67-123(213)214)191-153(241)116(75-201)194-143(231)105(59-87-35-25-23-26-36-87)186-152(240)115(74-200)176-120(208)73-171-135(223)111(66-122(211)212)175-119(207)72-170-134(222)95(161)63-91-71-167-76-172-91)136(224)188-109(64-93-39-34-55-247-93)151(239)199-130(86(17)203)158(246)197-128(82(13)21-4)156(244)192-103(57-78(7)8)141(229)190-114(69-125(217)218)148(236)184-106(61-89-45-47-92(204)48-46-89)142(230)182-102(56-77(5)6)140(228)174-83(14)132(220)173-84(15)133(221)178-99(44-33-54-168-159(165)166)137(225)189-113(68-124(215)216)147(235)185-107(60-88-37-27-24-28-38-88)150(238)196-127(81(12)20-3)155(243)193-110(65-118(163)206)145(233)187-108(62-90-70-169-96-42-30-29-40-94(90)96)144(232)183-104(58-79(9)10)149(237)195-126(80(11)19-2)154(242)181-100(49-51-117(162)205)139(227)198-129(85(16)202)157(245)177-97(131(164)219)43-31-32-53-160/h23-30,34-40,42,45-48,55,70-71,76-86,95,97-116,126-130,169,200-204H,18-22,31-33,41,43-44,49-54,56-69,72-75,160-161H2,1-17H3,(H2,162,205)(H2,163,206)(H2,164,219)(H,167,172)(H,170,222)(H,171,223)(H,173,220)(H,174,228)(H,175,207)(H,176,208)(H,177,245)(H,178,221)(H,179,226)(H,180,234)(H,181,242)(H,182,230)(H,183,232)(H,184,236)(H,185,235)(H,186,240)(H,187,233)(H,188,224)(H,189,225)(H,190,229)(H,191,241)(H,192,244)(H,193,243)(H,194,231)(H,195,237)(H,196,238)(H,197,246)(H,198,227)(H,199,239)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H4,165,166,168)/t80-,81-,82-,83-,84-,85+,86+,95-,97-,98?,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109+,110-,111-,112-,113-,114-,115-,116-,126-,127-,128-,129-,130-/m0/s1

>  <InChI Key>
GPKIVLXRJKPIGI-PPDHAQTPSA-N

