
 CHEMBL1791240

475477  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791240

>  <PubChem CID>
56674995

>  <Formula>
C147H242N44O42

>  <Molecular Weight>
3297.819000

>  <IUPAC Name>


>  <XlogP>
-13.9

>  <Hydrogen Bond Donors>
49

>  <Hydrogen Bond Acceptors>
48

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C147H242N44O42/c1-20-75(13)114(142(231)168-79(17)120(209)185-105(68-193)139(228)170-88(117(154)206)36-29-53-161-145(155)156)190-137(226)103(65-112(204)205)181-128(217)94(48-50-108(152)199)175-131(220)96(57-71(5)6)179-132(221)97(58-72(7)8)177-126(215)89(34-25-27-51-148)172-124(213)91(37-30-54-162-146(157)158)171-118(207)78(16)167-138(227)104(67-192)186-133(222)98(59-73(9)10)178-127(216)93(47-49-107(151)198)169-110(201)66-164-123(212)95(56-70(3)4)182-141(230)113(74(11)12)188-129(218)90(35-26-28-52-149)173-125(214)92(38-31-55-163-147(159)160)174-134(223)99(62-84-41-45-86(197)46-42-84)180-140(229)106(69-194)187-135(224)101(63-109(153)200)184-144(233)116(81(19)195)191-136(225)100(61-82-32-23-22-24-33-82)183-143(232)115(76(14)21-2)189-121(210)80(18)166-130(219)102(64-111(202)203)176-119(208)77(15)165-122(211)87(150)60-83-39-43-85(196)44-40-83/h22-24,32-33,39-46,70-81,87-106,113-116,192-197H,20-21,25-31,34-38,47-69,148-150H2,1-19H3,(H2,151,198)(H2,152,199)(H2,153,200)(H2,154,206)(H,164,212)(H,165,211)(H,166,219)(H,167,227)(H,168,231)(H,169,201)(H,170,228)(H,171,207)(H,172,213)(H,173,214)(H,174,223)(H,175,220)(H,176,208)(H,177,215)(H,178,216)(H,179,221)(H,180,229)(H,181,217)(H,182,230)(H,183,232)(H,184,233)(H,185,209)(H,186,222)(H,187,224)(H,188,218)(H,189,210)(H,190,226)(H,191,225)(H,202,203)(H,204,205)(H4,155,156,161)(H4,157,158,162)(H4,159,160,163)/t75-,76-,77-,78-,79-,80-,81+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-/m0/s1

>  <InChI Key>
DSNPJSXOYLBPBK-BEGUDZGQSA-N

