
 CHEMBL1221883

447451  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1221883

>  <PubChem CID>
49864472

>  <Formula>
C136H225N51O34S

>  <Molecular Weight>
3150.679000

>  <IUPAC Name>


>  <XlogP>
-11.7

>  <Hydrogen Bond Donors>
59

>  <Hydrogen Bond Acceptors>
45

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(C(C)C)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CCCNC(=N)N)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CCCNC(=N)N)N)O

>  <InChI Std. ID>
InChI=1S/C136H225N51O34S/c1-66(2)50-90(115(206)171-88(32-22-48-159-135(149)150)113(204)182-98(61-189)122(213)164-71(10)106(197)185-101(64-222)126(217)165-70(9)105(196)168-83(28-18-44-155-131(141)142)108(199)162-59-102(195)167-97(60-188)124(215)184-99(62-190)123(214)166-72(11)129(220)221)176-111(202)86(30-20-46-157-133(145)146)170-117(208)92(52-68(5)6)178-125(216)100(63-191)183-112(203)87(31-21-47-158-134(147)148)169-109(200)85(29-19-45-156-132(143)144)172-120(211)96(56-77-58-153-65-163-77)180-110(201)84(27-15-16-42-137)174-128(219)104(73(12)192)187-114(205)89(33-23-49-160-136(151)152)173-116(207)91(51-67(3)4)177-118(209)93(53-74-34-38-78(193)39-35-74)179-119(210)95(55-76-57-161-82-26-14-13-24-80(76)82)181-127(218)103(69(7)8)186-121(212)94(54-75-36-40-79(194)41-37-75)175-107(198)81(138)25-17-43-154-130(139)140/h13-14,24,26,34-41,57-58,65-73,81,83-101,103-104,161,188-194,222H,15-23,25,27-33,42-56,59-64,137-138H2,1-12H3,(H,153,163)(H,162,199)(H,164,213)(H,165,217)(H,166,214)(H,167,195)(H,168,196)(H,169,200)(H,170,208)(H,171,206)(H,172,211)(H,173,207)(H,174,219)(H,175,198)(H,176,202)(H,177,209)(H,178,216)(H,179,210)(H,180,201)(H,181,218)(H,182,204)(H,183,203)(H,184,215)(H,185,197)(H,186,212)(H,187,205)(H,220,221)(H4,139,140,154)(H4,141,142,155)(H4,143,144,156)(H4,145,146,157)(H4,147,148,158)(H4,149,150,159)(H4,151,152,160)/t70-,71-,72-,73+,81-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,103-,104-/m0/s1

>  <InChI Key>
XVJYSCYRVTVKMN-SFNZVXLTSA-N

