
 CHEMBL527093

307308  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL527093

>  <PubChem CID>
44583408

>  <Formula>
C93H156N30O26S2

>  <Molecular Weight>
2174.575000

>  <IUPAC Name>


>  <XlogP>
-11.4

>  <Hydrogen Bond Donors>
36

>  <Hydrogen Bond Acceptors>
34

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

>  <Isomeric SMILES>
C[C@H]([C@@H](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](CC1=CC=CC=C1)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)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)(C)S)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C93H156N30O26S2/c1-48(2)70(121-89(147)73(93(6,7)150)123-84(142)64(43-67(99)129)118-78(136)58(31-22-39-105-92(102)103)113-82(140)62(116-75(133)54(97)46-124)41-52-23-11-9-12-24-52)86(144)106-45-69(131)120-71(50(4)126)87(145)107-44-68(130)109-60(34-40-151-8)80(138)110-55(27-15-18-35-94)77(135)111-56(28-16-19-36-95)81(139)122-72(51(5)127)88(146)119-65(47-125)85(143)117-63(42-53-25-13-10-14-26-53)83(141)114-59(32-33-66(98)128)79(137)112-57(30-21-38-104-91(100)101)76(134)108-49(3)74(132)115-61(90(148)149)29-17-20-37-96/h9-14,23-26,48-51,54-65,70-73,124-127,150H,15-22,27-47,94-97H2,1-8H3,(H2,98,128)(H2,99,129)(H,106,144)(H,107,145)(H,108,134)(H,109,130)(H,110,138)(H,111,135)(H,112,137)(H,113,140)(H,114,141)(H,115,132)(H,116,133)(H,117,143)(H,118,136)(H,119,146)(H,120,131)(H,121,147)(H,122,139)(H,123,142)(H,148,149)(H4,100,101,104)(H4,102,103,105)/t49-,50+,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,70-,71-,72-,73-/m0/s1

>  <InChI Key>
USWOWLAANZISNN-OICVZFAWSA-N

