
 CHEMBL1791202

471472  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791202

>  <PubChem CID>
56678355

>  <Formula>
C143H242N44O41S

>  <Molecular Weight>
3265.836000

>  <IUPAC Name>


>  <XlogP>
-14.5

>  <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(C)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(CC2=CC=C(C=C2)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](C)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](CC2=CC=C(C=C2)O)N

>  <InChI Std. ID>
InChI=1S/C143H242N44O41S/c1-21-73(13)110(185-117(205)78(18)162-127(215)98(62-107(197)198)173-116(204)75(15)161-118(206)83(146)59-81-40-42-82(192)43-41-81)139(227)179-96(60-80-33-24-23-25-34-80)132(220)187-112(79(19)191)140(228)180-97(61-105(149)195)131(219)183-101(66-189)135(223)164-77(17)115(203)168-88(39-32-53-159-143(155)156)121(209)170-86(36-27-29-50-145)126(214)184-109(72(11)12)137(225)178-92(55-68(3)4)119(207)160-64-106(196)165-89(44-46-103(147)193)123(211)175-95(58-71(9)10)130(218)182-100(65-188)134(222)163-76(16)114(202)167-87(38-31-52-158-142(153)154)120(208)169-85(35-26-28-49-144)122(210)174-94(57-70(7)8)129(217)176-93(56-69(5)6)128(216)171-90(45-47-104(148)194)124(212)177-99(63-108(199)200)133(221)186-111(74(14)22-2)138(226)172-91(48-54-229-20)125(213)181-102(67-190)136(224)166-84(113(150)201)37-30-51-157-141(151)152/h23-25,33-34,40-43,68-79,83-102,109-112,188-192H,21-22,26-32,35-39,44-67,144-146H2,1-20H3,(H2,147,193)(H2,148,194)(H2,149,195)(H2,150,201)(H,160,207)(H,161,206)(H,162,215)(H,163,222)(H,164,223)(H,165,196)(H,166,224)(H,167,202)(H,168,203)(H,169,208)(H,170,209)(H,171,216)(H,172,226)(H,173,204)(H,174,210)(H,175,211)(H,176,217)(H,177,212)(H,178,225)(H,179,227)(H,180,228)(H,181,213)(H,182,218)(H,183,219)(H,184,214)(H,185,205)(H,186,221)(H,187,220)(H,197,198)(H,199,200)(H4,151,152,157)(H4,153,154,158)(H4,155,156,159)/t73-,74-,75-,76-,77-,78-,79+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,109-,110-,111-,112-/m0/s1

>  <InChI Key>
IYFIKPRJLVCZCD-JJUZCOGTSA-N

