
 CHEMBL1791200

483485  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791200

>  <PubChem CID>
56681688

>  <Formula>
C147H249N45O41S

>  <Molecular Weight>
3334.943000

>  <IUPAC Name>


>  <XlogP>
-12.0

>  <Hydrogen Bond Donors>
49

>  <Hydrogen Bond Acceptors>
48

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(CCCCNC(=O)CCC(C(=O)NC(C(=O)N1)C)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC3=CC=C(C=C3)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(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

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@@H](CCCCNC(=O)CC[C@H](C(=O)N[C@@H](C(=O)N1)C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC2=CC=C(C=C2)O)N)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](CC3=CC=C(C=C3)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](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

>  <InChI Std. ID>
InChI=1S/C147H249N45O41S/c1-20-76(13)114-142(231)177-90(33-24-27-54-161-110(202)50-47-95(123(212)167-80(17)120(209)190-114)172-118(207)78(15)166-121(210)86(150)63-82-37-41-84(197)42-38-82)131(220)192-116(81(18)196)144(233)185-102(65-109(153)201)136(225)188-106(70-195)140(229)182-101(64-83-39-43-85(198)44-40-83)135(224)175-92(36-30-57-164-147(159)160)125(214)174-89(32-23-26-53-149)130(219)189-113(75(11)12)141(230)184-97(59-71(3)4)122(211)165-67-111(203)169-93(45-48-107(151)199)127(216)180-100(62-74(9)10)134(223)187-104(68-193)138(227)168-79(16)119(208)171-91(35-29-56-163-146(157)158)124(213)173-88(31-22-25-52-148)126(215)179-99(61-73(7)8)133(222)181-98(60-72(5)6)132(221)176-94(46-49-108(152)200)128(217)183-103(66-112(204)205)137(226)191-115(77(14)21-2)143(232)178-96(51-58-234-19)129(218)186-105(69-194)139(228)170-87(117(154)206)34-28-55-162-145(155)156/h37-44,71-81,86-106,113-116,193-198H,20-36,45-70,148-150H2,1-19H3,(H2,151,199)(H2,152,200)(H2,153,201)(H2,154,206)(H,161,202)(H,165,211)(H,166,210)(H,167,212)(H,168,227)(H,169,203)(H,170,228)(H,171,208)(H,172,207)(H,173,213)(H,174,214)(H,175,224)(H,176,221)(H,177,231)(H,178,232)(H,179,215)(H,180,216)(H,181,222)(H,182,229)(H,183,217)(H,184,230)(H,185,233)(H,186,218)(H,187,223)(H,188,225)(H,189,219)(H,190,209)(H,191,226)(H,192,220)(H,204,205)(H4,155,156,162)(H4,157,158,163)(H4,159,160,164)/t76-,77-,78+,79-,80+,81+,86+,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>
GTLKAFGSLNIXOT-UNYURZGOSA-N

