
 CHEMBL3823411

479484  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3823411

>  <PubChem CID>
127048924

>  <Formula>
C156H234ClN41O47

>  <Molecular Weight>
3471.278000

>  <IUPAC Name>


>  <XlogP>
-10.4

>  <Hydrogen Bond Donors>
49

>  <Hydrogen Bond Acceptors>
51

>  <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(=O)N)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)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(=O)N)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)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/C156H234ClN41O47/c1-18-22-42-94(178-135(225)97(47-49-118(208)209)179-143(233)108(64-120(212)213)190-150(240)112(72-200)193-139(229)101(56-84-35-25-23-26-36-84)185-149(239)111(71-199)175-117(207)70-170-132(222)107(63-119(210)211)174-116(206)69-169-131(221)91(159)60-89-68-166-73-171-89)133(223)183-103(58-86-39-33-40-88(157)55-86)148(238)198-127(83(17)202)155(245)196-125(79(13)21-4)153(243)191-99(53-75(7)8)138(228)189-110(66-122(216)217)145(235)187-105(61-114(161)204)141(231)181-98(52-74(5)6)137(227)173-80(14)129(219)172-81(15)130(220)177-95(45-34-51-167-156(164)165)134(224)188-109(65-121(214)215)144(234)184-102(57-85-37-27-24-28-38-85)147(237)195-124(78(12)20-3)152(242)192-106(62-115(162)205)142(232)186-104(59-87-67-168-92-43-30-29-41-90(87)92)140(230)182-100(54-76(9)10)146(236)194-123(77(11)19-2)151(241)180-96(46-48-113(160)203)136(226)197-126(82(16)201)154(244)176-93(128(163)218)44-31-32-50-158/h23-30,33,35-41,43,55,67-68,73-83,91,93-112,123-127,168,199-202H,18-22,31-32,34,42,44-54,56-66,69-72,158-159H2,1-17H3,(H2,160,203)(H2,161,204)(H2,162,205)(H2,163,218)(H,166,171)(H,169,221)(H,170,222)(H,172,219)(H,173,227)(H,174,206)(H,175,207)(H,176,244)(H,177,220)(H,178,225)(H,179,233)(H,180,241)(H,181,231)(H,182,230)(H,183,223)(H,184,234)(H,185,239)(H,186,232)(H,187,235)(H,188,224)(H,189,228)(H,190,240)(H,191,243)(H,192,242)(H,193,229)(H,194,236)(H,195,237)(H,196,245)(H,197,226)(H,198,238)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H4,164,165,167)/t77-,78-,79-,80-,81-,82+,83+,91-,93-,94?,95-,96-,97-,98-,99-,100-,101-,102-,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,123-,124-,125-,126-,127-/m0/s1

>  <InChI Key>
KTLULEOJPGHNKP-YFLLNQOJSA-N

