
 CHEMBL1791197

484486  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791197

>  <PubChem CID>
56668132

>  <Formula>
C150H248N44O41S

>  <Molecular Weight>
3355.961000

>  <IUPAC Name>


>  <XlogP>
-11.7

>  <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(CC)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)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC)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/C150H248N44O41S/c1-21-78(14)117(192-123(211)82(18)170-134(222)106(68-114(204)205)180-122(210)80(16)168-124(212)89(153)64-85-41-45-87(198)46-42-85)146(234)187-104(65-84-34-25-24-26-35-84)140(228)194-119(83(19)197)147(235)188-105(67-112(156)202)139(227)190-109(72-196)143(231)184-103(66-86-43-47-88(199)48-44-86)138(226)177-95(40-33-58-166-150(162)163)128(216)176-93(37-28-30-55-152)133(221)191-116(77(12)13)144(232)186-99(60-73(4)5)125(213)167-70-113(203)171-96(49-51-110(154)200)130(218)182-100(61-74(6)7)135(223)172-90(23-3)126(214)169-81(17)121(209)174-94(39-32-57-165-149(160)161)127(215)175-92(36-27-29-54-151)129(217)181-102(63-76(10)11)137(225)183-101(62-75(8)9)136(224)178-97(50-52-111(155)201)131(219)185-107(69-115(206)207)141(229)193-118(79(15)22-2)145(233)179-98(53-59-236-20)132(220)189-108(71-195)142(230)173-91(120(157)208)38-31-56-164-148(158)159/h24-26,34-35,41-48,73-83,89-109,116-119,195-199H,21-23,27-33,36-40,49-72,151-153H2,1-20H3,(H2,154,200)(H2,155,201)(H2,156,202)(H2,157,208)(H,167,213)(H,168,212)(H,169,214)(H,170,222)(H,171,203)(H,172,223)(H,173,230)(H,174,209)(H,175,215)(H,176,216)(H,177,226)(H,178,224)(H,179,233)(H,180,210)(H,181,217)(H,182,218)(H,183,225)(H,184,231)(H,185,219)(H,186,232)(H,187,234)(H,188,235)(H,189,220)(H,190,227)(H,191,221)(H,192,211)(H,193,229)(H,194,228)(H,204,205)(H,206,207)(H4,158,159,164)(H4,160,161,165)(H4,162,163,166)/t78-,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-,116-,117-,118-,119-/m0/s1

>  <InChI Key>
HSLWQJZTTLPTFR-FCIKWAMUSA-N

