
 CHEMBL1791242

476478  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791242

>  <PubChem CID>
56671550

>  <Formula>
C147H242N44O42S

>  <Molecular Weight>
3329.879000

>  <IUPAC Name>


>  <XlogP>
-14.2

>  <Hydrogen Bond Donors>
49

>  <Hydrogen Bond Acceptors>
49

>  <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(=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(CCSC)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(=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](CCSC)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/C147H242N44O42S/c1-19-75(11)114(189-121(210)80(16)167-131(220)103(65-112(202)203)178-119(208)77(13)165-122(211)87(150)61-83-38-42-85(196)43-39-83)143(232)184-101(62-82-31-22-21-23-32-82)137(226)191-116(81(17)195)144(233)185-102(64-110(153)200)136(225)188-107(70-194)141(230)182-100(63-84-40-44-86(197)45-41-84)135(224)174-92(37-30-55-163-147(159)160)126(215)172-89(33-24-26-51-148)124(213)166-79(15)120(209)177-96(57-71(3)4)123(212)164-67-111(201)169-93(46-48-108(151)198)128(217)180-99(60-74(9)10)134(223)187-105(68-192)139(228)168-78(14)118(207)171-91(36-29-54-162-146(157)158)125(214)173-90(34-25-27-52-149)127(216)179-98(59-73(7)8)133(222)181-97(58-72(5)6)132(221)175-94(47-49-109(152)199)129(218)183-104(66-113(204)205)138(227)190-115(76(12)20-2)142(231)176-95(50-56-234-18)130(219)186-106(69-193)140(229)170-88(117(154)206)35-28-53-161-145(155)156/h21-23,31-32,38-45,71-81,87-107,114-116,192-197H,19-20,24-30,33-37,46-70,148-150H2,1-18H3,(H2,151,198)(H2,152,199)(H2,153,200)(H2,154,206)(H,164,212)(H,165,211)(H,166,213)(H,167,220)(H,168,228)(H,169,201)(H,170,229)(H,171,207)(H,172,215)(H,173,214)(H,174,224)(H,175,221)(H,176,231)(H,177,209)(H,178,208)(H,179,216)(H,180,217)(H,181,222)(H,182,230)(H,183,218)(H,184,232)(H,185,233)(H,186,219)(H,187,223)(H,188,225)(H,189,210)(H,190,227)(H,191,226)(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-,107-,114-,115-,116-/m0/s1

>  <InChI Key>
FFMWIWQZMXCCOP-DOZKAYQKSA-N

