
 CHEMBL3823681

436440  0  0  0  0  0  0  0  0999 V2000
   22.8285   16.8930   21.2313 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3823681

>  <PubChem CID>
127049900

>  <Formula>
C140H211N39O45S

>  <Molecular Weight>
3192.516000

>  <IUPAC Name>


>  <XlogP>
-11.3

>  <Hydrogen Bond Donors>
46

>  <Hydrogen Bond Acceptors>
49

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC5=CN=CN5)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)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)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC5=CN=CN5)N

>  <InChI Std. ID>
InChI=1S/C140H211N39O45S/c1-17-67(10)110(136(221)159-80(114(146)199)36-38-99(142)183)176-131(216)86(45-66(8)9)164-125(210)89(48-75-57-151-79-34-27-26-33-77(75)79)167-127(212)91(51-101(144)185)174-137(222)111(68(11)18-2)177-132(217)88(47-74-31-24-21-25-32-74)165-129(214)95(55-108(195)196)170-119(204)81(35-28-41-150-140(147)148)160-116(201)71(14)155-115(200)70(13)156-122(207)84(43-64(4)5)163-126(211)90(50-100(143)184)169-130(215)96(56-109(197)198)171-123(208)85(44-65(6)7)173-138(223)112(69(12)19-3)178-139(224)113(72(15)182)179-133(218)92(52-102(145)186)168-121(206)83(40-42-225-16)162-120(205)82(37-39-105(189)190)161-128(213)94(54-107(193)194)172-135(220)98(62-181)175-124(209)87(46-73-29-22-20-23-30-73)166-134(219)97(61-180)158-104(188)60-153-118(203)93(53-106(191)192)157-103(187)59-152-117(202)78(141)49-76-58-149-63-154-76/h20-27,29-34,57-58,63-72,78,80-98,110-113,151,180-182H,17-19,28,35-56,59-62,141H2,1-16H3,(H2,142,183)(H2,143,184)(H2,144,185)(H2,145,186)(H2,146,199)(H,149,154)(H,152,202)(H,153,203)(H,155,200)(H,156,207)(H,157,187)(H,158,188)(H,159,221)(H,160,201)(H,161,213)(H,162,205)(H,163,211)(H,164,210)(H,165,214)(H,166,219)(H,167,212)(H,168,206)(H,169,215)(H,170,204)(H,171,208)(H,172,220)(H,173,223)(H,174,222)(H,175,209)(H,176,216)(H,177,217)(H,178,224)(H,179,218)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H4,147,148,150)/t67-,68-,69-,70-,71-,72+,78-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,110-,111-,112-,113-/m0/s1

>  <InChI Key>
MOUCZOWNQBZTNK-ACXODTFVSA-N

