
 CHEMBL1791203

475477  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791203

>  <PubChem CID>
56671593

>  <Formula>
C147H243N43O41S

>  <Molecular Weight>
3300.881000

>  <IUPAC Name>


>  <XlogP>
-12.1

>  <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(=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(C)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](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](C)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/C147H243N43O41S/c1-21-76(13)114(188-121(208)81(18)166-131(218)103(65-111(200)201)175-119(206)78(15)164-122(209)88(150)61-84-40-44-86(195)45-41-84)143(230)182-101(62-83-33-24-23-25-34-83)136(223)190-116(82(19)194)144(231)183-102(64-109(152)198)135(222)186-107(70-193)140(227)180-100(63-85-42-46-87(196)47-43-85)134(221)173-93(39-32-55-162-147(158)159)125(212)172-91(36-27-29-52-149)129(216)187-113(75(11)12)141(228)181-96(57-71(3)4)123(210)163-67-110(199)168-94(48-49-108(151)197)127(214)178-99(60-74(9)10)133(220)185-105(68-191)138(225)167-79(16)118(205)170-92(38-31-54-161-146(156)157)124(211)171-90(35-26-28-51-148)126(213)177-98(59-73(7)8)132(219)179-97(58-72(5)6)130(217)165-80(17)120(207)176-104(66-112(202)203)137(224)189-115(77(14)22-2)142(229)174-95(50-56-232-20)128(215)184-106(69-192)139(226)169-89(117(153)204)37-30-53-160-145(154)155/h23-25,33-34,40-47,71-82,88-107,113-116,191-196H,21-22,26-32,35-39,48-70,148-150H2,1-20H3,(H2,151,197)(H2,152,198)(H2,153,204)(H,163,210)(H,164,209)(H,165,217)(H,166,218)(H,167,225)(H,168,199)(H,169,226)(H,170,205)(H,171,211)(H,172,212)(H,173,221)(H,174,229)(H,175,206)(H,176,207)(H,177,213)(H,178,214)(H,179,219)(H,180,227)(H,181,228)(H,182,230)(H,183,231)(H,184,215)(H,185,220)(H,186,222)(H,187,216)(H,188,208)(H,189,224)(H,190,223)(H,200,201)(H,202,203)(H4,154,155,160)(H4,156,157,161)(H4,158,159,162)/t76-,77-,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-,113-,114-,115-,116-/m0/s1

>  <InChI Key>
HJNUKERJLSBKPQ-PGUSOSMPSA-N

