
 CHEMBL1791239

473475  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791239

>  <PubChem CID>
56661213

>  <Formula>
C146H240N44O42S

>  <Molecular Weight>
3315.852000

>  <IUPAC Name>


>  <XlogP>
-14.6

>  <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)C)C(=O)NC(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)C)C(=O)N[C@@H](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/C146H240N44O42S/c1-19-74(11)113(188-120(209)79(16)165-129(218)101(64-110(201)202)176-119(208)77(14)164-121(210)86(149)60-82-38-42-84(195)43-39-82)142(231)182-99(61-81-31-22-21-23-32-81)135(224)190-115(80(17)194)143(232)183-100(63-108(152)199)134(223)186-105(69-193)139(228)180-98(62-83-40-44-85(196)45-41-83)133(222)173-91(37-30-55-162-146(158)159)123(212)172-89(34-25-27-52-148)128(217)187-112(73(9)10)140(229)167-76(13)117(206)163-66-109(200)168-92(46-48-106(150)197)125(214)178-97(59-72(7)8)132(221)185-103(67-191)137(226)166-78(15)118(207)170-90(36-29-54-161-145(156)157)122(211)171-88(33-24-26-51-147)124(213)177-96(58-71(5)6)131(220)179-95(57-70(3)4)130(219)174-93(47-49-107(151)198)126(215)181-102(65-111(203)204)136(225)189-114(75(12)20-2)141(230)175-94(50-56-233-18)127(216)184-104(68-192)138(227)169-87(116(153)205)35-28-53-160-144(154)155/h21-23,31-32,38-45,70-80,86-105,112-115,191-196H,19-20,24-30,33-37,46-69,147-149H2,1-18H3,(H2,150,197)(H2,151,198)(H2,152,199)(H2,153,205)(H,163,206)(H,164,210)(H,165,218)(H,166,226)(H,167,229)(H,168,200)(H,169,227)(H,170,207)(H,171,211)(H,172,212)(H,173,222)(H,174,219)(H,175,230)(H,176,208)(H,177,213)(H,178,214)(H,179,220)(H,180,228)(H,181,215)(H,182,231)(H,183,232)(H,184,216)(H,185,221)(H,186,223)(H,187,217)(H,188,209)(H,189,225)(H,190,224)(H,201,202)(H,203,204)(H4,154,155,160)(H4,156,157,161)(H4,158,159,162)/t74-,75-,76-,77-,78-,79-,80+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,112-,113-,114-,115-/m0/s1

>  <InChI Key>
CTGQJQZHYFZJEE-GEWCFVQXSA-N

