
 CHEMBL1791192

478480  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791192

>  <PubChem CID>
56664718

>  <Formula>
C148H244N44O41S

>  <Molecular Weight>
3327.907000

>  <IUPAC Name>


>  <XlogP>
-12.6

>  <Hydrogen Bond Donors>
48

>  <Hydrogen Bond Acceptors>
48

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)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(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)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](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/C148H244N44O41S/c1-20-77(13)116(191-122(210)82(18)168-133(221)104(66-113(202)203)179-120(208)79(15)166-123(211)88(151)62-84-39-43-86(196)44-40-84)145(233)186-101(63-83-32-23-22-24-33-83)132(220)167-81(17)121(209)178-103(65-111(154)200)138(226)189-108(71-195)142(230)183-102(64-85-41-45-87(197)46-42-85)137(225)175-93(38-31-56-164-148(160)161)126(214)174-91(35-26-28-53-150)131(219)190-115(76(11)12)143(231)185-97(58-72(3)4)124(212)165-68-112(201)170-94(47-49-109(152)198)128(216)181-100(61-75(9)10)136(224)188-106(69-193)140(228)169-80(16)119(207)172-92(37-30-55-163-147(158)159)125(213)173-90(34-25-27-52-149)127(215)180-99(60-74(7)8)135(223)182-98(59-73(5)6)134(222)176-95(48-50-110(153)199)129(217)184-105(67-114(204)205)139(227)192-117(78(14)21-2)144(232)177-96(51-57-234-19)130(218)187-107(70-194)141(229)171-89(118(155)206)36-29-54-162-146(156)157/h22-24,32-33,39-46,72-82,88-108,115-117,193-197H,20-21,25-31,34-38,47-71,149-151H2,1-19H3,(H2,152,198)(H2,153,199)(H2,154,200)(H2,155,206)(H,165,212)(H,166,211)(H,167,220)(H,168,221)(H,169,228)(H,170,201)(H,171,229)(H,172,207)(H,173,213)(H,174,214)(H,175,225)(H,176,222)(H,177,232)(H,178,209)(H,179,208)(H,180,215)(H,181,216)(H,182,223)(H,183,230)(H,184,217)(H,185,231)(H,186,233)(H,187,218)(H,188,224)(H,189,226)(H,190,219)(H,191,210)(H,192,227)(H,202,203)(H,204,205)(H4,156,157,162)(H4,158,159,163)(H4,160,161,164)/t77-,78-,79-,80-,81-,82-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,115-,116-,117-/m0/s1

>  <InChI Key>
BYDOULCGLWOLRR-QCXOTUQUSA-N

