
 CHEMBL1791198

471473  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791198

>  <PubChem CID>
56664720

>  <Formula>
C146H239N43O42S

>  <Molecular Weight>
3300.837000

>  <IUPAC Name>


>  <XlogP>
-13.0

>  <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(C)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](CCCN=C(N)N)C(=O)N[C@@H](C)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/C146H239N43O42S/c1-21-74(13)113(187-120(208)79(18)165-129(217)101(63-110(200)201)174-118(206)76(15)163-121(209)86(148)59-82-37-41-84(194)42-38-82)142(230)181-99(60-81-31-24-23-25-32-81)135(223)189-115(80(19)193)143(231)182-100(62-108(151)198)134(222)185-105(68-192)139(227)178-98(61-83-39-43-85(195)44-40-83)133(221)171-89(35-29-52-160-145(155)156)123(211)164-78(17)119(207)186-112(73(11)12)140(228)180-94(55-69(3)4)122(210)162-65-109(199)167-91(45-47-106(149)196)126(214)176-97(58-72(9)10)132(220)184-103(66-190)137(225)166-77(16)117(205)169-90(36-30-53-161-146(157)158)124(212)170-88(33-26-27-50-147)125(213)175-96(57-71(7)8)131(219)177-95(56-70(5)6)130(218)172-92(46-48-107(150)197)127(215)179-102(64-111(202)203)136(224)188-114(75(14)22-2)141(229)173-93(49-54-232-20)128(216)183-104(67-191)138(226)168-87(116(152)204)34-28-51-159-144(153)154/h23-25,31-32,37-44,69-80,86-105,112-115,190-195H,21-22,26-30,33-36,45-68,147-148H2,1-20H3,(H2,149,196)(H2,150,197)(H2,151,198)(H2,152,204)(H,162,210)(H,163,209)(H,164,211)(H,165,217)(H,166,225)(H,167,199)(H,168,226)(H,169,205)(H,170,212)(H,171,221)(H,172,218)(H,173,229)(H,174,206)(H,175,213)(H,176,214)(H,177,219)(H,178,227)(H,179,215)(H,180,228)(H,181,230)(H,182,231)(H,183,216)(H,184,220)(H,185,222)(H,186,207)(H,187,208)(H,188,224)(H,189,223)(H,200,201)(H,202,203)(H4,153,154,159)(H4,155,156,160)(H4,157,158,161)/t74-,75-,76-,77-,78-,79-,80+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,112-,113-,114-,115-/m0/s1

>  <InChI Key>
KUVNJRSZRPVNMS-GEWCFVQXSA-N

