
 CHEMBL1791228

485487  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791228

>  <PubChem CID>
56664663

>  <Formula>
C150H248N44O42S

>  <Molecular Weight>
3371.960000

>  <IUPAC Name>


>  <XlogP>
-12.8

>  <Hydrogen Bond Donors>
49

>  <Hydrogen Bond Acceptors>
49

>  <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)NC(C)C(=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](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)N[C@@H](C)C(=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/C150H248N44O42S/c1-21-77(13)116(192-123(212)82(18)169-133(222)105(67-113(204)205)179-122(211)79(15)167-124(213)89(153)63-85-40-44-87(199)45-41-85)146(235)186-103(64-84-33-24-23-25-34-84)139(228)194-118(83(19)198)147(236)187-104(66-112(156)203)138(227)190-109(71-197)143(232)183-102(65-86-42-46-88(200)47-43-86)137(226)176-94(39-32-57-166-150(162)163)126(215)175-92(36-27-29-54-152)131(220)191-115(76(11)12)144(233)185-98(59-72(3)4)132(221)168-80(16)121(210)173-95(48-50-110(154)201)128(217)181-101(62-75(9)10)136(225)189-107(69-195)141(230)170-81(17)120(209)172-93(38-31-56-165-149(160)161)125(214)174-91(35-26-28-53-151)127(216)180-100(61-74(7)8)135(224)182-99(60-73(5)6)134(223)177-96(49-51-111(155)202)129(218)184-106(68-114(206)207)140(229)193-117(78(14)22-2)145(234)178-97(52-58-237-20)130(219)188-108(70-196)142(231)171-90(119(157)208)37-30-55-164-148(158)159/h23-25,33-34,40-47,72-83,89-109,115-118,195-200H,21-22,26-32,35-39,48-71,151-153H2,1-20H3,(H2,154,201)(H2,155,202)(H2,156,203)(H2,157,208)(H,167,213)(H,168,221)(H,169,222)(H,170,230)(H,171,231)(H,172,209)(H,173,210)(H,174,214)(H,175,215)(H,176,226)(H,177,223)(H,178,234)(H,179,211)(H,180,216)(H,181,217)(H,182,224)(H,183,232)(H,184,218)(H,185,233)(H,186,235)(H,187,236)(H,188,219)(H,189,225)(H,190,227)(H,191,220)(H,192,212)(H,193,229)(H,194,228)(H,204,205)(H,206,207)(H4,158,159,164)(H4,160,161,165)(H4,162,163,166)/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-,109-,115-,116-,117-,118-/m0/s1

>  <InChI Key>
JVLSTDAFGYBVAD-OLSARMJCSA-N

