
 CHEMBL1791206

469471  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791206

>  <PubChem CID>
56661256

>  <Formula>
C146H239N41O42S

>  <Molecular Weight>
3272.823000

>  <IUPAC Name>


>  <XlogP>
-12.1

>  <Hydrogen Bond Donors>
47

>  <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(C)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](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](C)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/C146H239N41O42S/c1-21-75(13)114(185-121(206)80(18)163-131(216)102(64-111(198)199)172-120(205)77(15)161-122(207)87(149)60-83-38-42-85(192)43-39-83)143(228)179-100(61-82-32-24-23-25-33-82)136(221)187-116(81(19)191)144(229)180-101(63-109(152)196)135(220)183-106(69-190)140(225)176-99(62-84-40-44-86(193)45-41-84)130(215)162-78(16)118(203)167-90(35-27-29-52-148)129(214)184-113(74(11)12)141(226)178-95(56-70(3)4)123(208)160-66-110(197)165-92(46-48-107(150)194)126(211)174-98(59-73(9)10)134(219)182-104(67-188)138(223)164-79(17)119(204)168-91(37-31-54-159-146(156)157)124(209)169-89(34-26-28-51-147)125(210)173-97(58-72(7)8)133(218)175-96(57-71(5)6)132(217)170-93(47-49-108(151)195)127(212)177-103(65-112(200)201)137(222)186-115(76(14)22-2)142(227)171-94(50-55-230-20)128(213)181-105(68-189)139(224)166-88(117(153)202)36-30-53-158-145(154)155/h23-25,32-33,38-45,70-81,87-106,113-116,188-193H,21-22,26-31,34-37,46-69,147-149H2,1-20H3,(H2,150,194)(H2,151,195)(H2,152,196)(H2,153,202)(H,160,208)(H,161,207)(H,162,215)(H,163,216)(H,164,223)(H,165,197)(H,166,224)(H,167,203)(H,168,204)(H,169,209)(H,170,217)(H,171,227)(H,172,205)(H,173,210)(H,174,211)(H,175,218)(H,176,225)(H,177,212)(H,178,226)(H,179,228)(H,180,229)(H,181,213)(H,182,219)(H,183,220)(H,184,214)(H,185,206)(H,186,222)(H,187,221)(H,198,199)(H,200,201)(H4,154,155,158)(H4,156,157,159)/t75-,76-,77-,78-,79-,80-,81+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-/m0/s1

>  <InChI Key>
GZLHJAMHMVAZMU-BEGUDZGQSA-N

