
 CHEMBL1791236

481483  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791236

>  <PubChem CID>
56681648

>  <Formula>
C149H247N43O41S

>  <Molecular Weight>
3328.935000

>  <IUPAC Name>


>  <XlogP>
-11.2

>  <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)C(=O)NC(CC)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@@H](C)O)C(=O)N[C@@H](CC)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/C149H247N43O41S/c1-21-78(14)116(190-122(209)82(18)167-133(220)105(67-113(202)203)178-121(208)80(16)166-123(210)89(152)64-85-41-45-87(197)46-42-85)145(232)185-104(65-84-34-25-24-26-35-84)138(225)192-118(83(19)196)146(233)170-90(23-3)125(212)186-109(72-195)142(229)182-103(66-86-43-47-88(198)48-44-86)137(224)175-95(40-33-58-164-149(160)161)127(214)174-93(37-28-30-55-151)132(219)189-115(77(12)13)143(230)184-99(60-73(4)5)124(211)165-69-112(201)169-96(49-51-110(153)199)129(216)180-102(63-76(10)11)136(223)188-107(70-193)140(227)168-81(17)120(207)172-94(39-32-57-163-148(158)159)126(213)173-92(36-27-29-54-150)128(215)179-101(62-75(8)9)135(222)181-100(61-74(6)7)134(221)176-97(50-52-111(154)200)130(217)183-106(68-114(204)205)139(226)191-117(79(15)22-2)144(231)177-98(53-59-234-20)131(218)187-108(71-194)141(228)171-91(119(155)206)38-31-56-162-147(156)157/h24-26,34-35,41-48,73-83,89-109,115-118,193-198H,21-23,27-33,36-40,49-72,150-152H2,1-20H3,(H2,153,199)(H2,154,200)(H2,155,206)(H,165,211)(H,166,210)(H,167,220)(H,168,227)(H,169,201)(H,170,233)(H,171,228)(H,172,207)(H,173,213)(H,174,214)(H,175,224)(H,176,221)(H,177,231)(H,178,208)(H,179,215)(H,180,216)(H,181,222)(H,182,229)(H,183,217)(H,184,230)(H,185,232)(H,186,212)(H,187,218)(H,188,223)(H,189,219)(H,190,209)(H,191,226)(H,192,225)(H,202,203)(H,204,205)(H4,156,157,162)(H4,158,159,163)(H4,160,161,164)/t78-,79-,80-,81-,82-,83+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,115-,116-,117-,118-/m0/s1

>  <InChI Key>
AWWDPSJVGFHEON-LPYSECNISA-N

