
 CHEMBL1791212

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

>  <Chemical Name>
CHEMBL1791212

>  <PubChem CID>
56668074

>  <Formula>
C149H246N44O41S

>  <Molecular Weight>
3341.934000

>  <IUPAC Name>


>  <XlogP>
-12.2

>  <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(=O)N)C(=O)NC(C)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(=O)N)C(=O)N[C@@H](C)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/C149H246N44O41S/c1-21-77(13)116(191-123(211)82(18)169-134(222)105(67-113(203)204)180-121(209)79(15)167-124(212)89(152)63-85-40-44-87(197)45-41-85)145(233)186-103(64-84-33-24-23-25-34-84)139(227)193-118(83(19)196)146(234)187-104(66-111(155)201)133(221)168-81(17)122(210)179-102(65-86-42-46-88(198)47-43-86)138(226)176-94(39-32-57-165-149(161)162)127(215)175-92(36-27-29-54-151)132(220)190-115(76(11)12)143(231)185-98(59-72(3)4)125(213)166-69-112(202)171-95(48-50-109(153)199)129(217)182-101(62-75(9)10)137(225)189-107(70-194)141(229)170-80(16)120(208)173-93(38-31-56-164-148(159)160)126(214)174-91(35-26-28-53-150)128(216)181-100(61-74(7)8)136(224)183-99(60-73(5)6)135(223)177-96(49-51-110(154)200)130(218)184-106(68-114(205)206)140(228)192-117(78(14)22-2)144(232)178-97(52-58-235-20)131(219)188-108(71-195)142(230)172-90(119(156)207)37-30-55-163-147(157)158/h23-25,33-34,40-47,72-83,89-108,115-118,194-198H,21-22,26-32,35-39,48-71,150-152H2,1-20H3,(H2,153,199)(H2,154,200)(H2,155,201)(H2,156,207)(H,166,213)(H,167,212)(H,168,221)(H,169,222)(H,170,229)(H,171,202)(H,172,230)(H,173,208)(H,174,214)(H,175,215)(H,176,226)(H,177,223)(H,178,232)(H,179,210)(H,180,209)(H,181,216)(H,182,217)(H,183,224)(H,184,218)(H,185,231)(H,186,233)(H,187,234)(H,188,219)(H,189,225)(H,190,220)(H,191,211)(H,192,228)(H,193,227)(H,203,204)(H,205,206)(H4,157,158,163)(H4,159,160,164)(H4,161,162,165)/t77-,78-,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-,115-,116-,117-,118-/m0/s1

>  <InChI Key>
IDEZEYZIVKXIQS-GJQJWHJBSA-N

