
 CHEMBL525806

324326  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL525806

>  <PubChem CID>
44580137

>  <Formula>
C100H161N31O30S2

>  <Molecular Weight>
2341.695000

>  <IUPAC Name>


>  <XlogP>
-11.8

>  <Hydrogen Bond Donors>
37

>  <Hydrogen Bond Acceptors>
37

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=N)NCCCC(C(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(C(C)C)C(=O)NCC(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)N

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)N

>  <InChI Std. ID>
InChI=1S/C100H161N31O30S2/c1-53(2)79(128-77(140)48-112-84(144)71(46-75(106)138)125-87(147)66(30-21-42-111-100(109)131-163(160,161)60-33-31-54(3)32-34-60)121-92(152)69(123-83(143)61(104)50-132)44-58-22-10-8-11-23-58)95(155)113-49-78(141)129-80(56(5)135)96(156)114-47-76(139)116-68(37-43-162-7)90(150)118-63(27-15-18-39-102)86(146)119-64(28-16-19-40-103)91(151)130-81(57(6)136)97(157)126-72(51-133)94(154)124-70(45-59-24-12-9-13-25-59)93(153)122-67(35-36-74(105)137)89(149)120-65(29-20-41-110-99(107)108)85(145)115-55(4)82(142)117-62(26-14-17-38-101)88(148)127-73(52-134)98(158)159/h8-13,22-25,31-34,53,55-57,61-73,79-81,132-136H,14-21,26-30,35-52,101-104H2,1-7H3,(H2,105,137)(H2,106,138)(H,112,144)(H,113,155)(H,114,156)(H,115,145)(H,116,139)(H,117,142)(H,118,150)(H,119,146)(H,120,149)(H,121,152)(H,122,153)(H,123,143)(H,124,154)(H,125,147)(H,126,157)(H,127,148)(H,128,140)(H,129,141)(H,130,151)(H,158,159)(H4,107,108,110)(H3,109,111,131)/t55-,56+,57+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-,80-,81-/m0/s1

>  <InChI Key>
NCOQEJJVAVLIDS-FNBOSUHSSA-N

