
 CHEMBL2304089

249258  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2304089

>  <PubChem CID>
44271100

>  <Formula>
C92H118N20O18S

>  <Molecular Weight>
1824.138000

>  <IUPAC Name>


>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C7CCCN7C(=O)C(CCCCNC(=O)OCC8=CC=CC=C8)NC(=O)C9CCCN9C(=O)C(CCCN=C(N)N)NC(=O)OCC1=CC=CC=C1

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@H](CCSC)C(=O)O)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CCCCNC(=O)OCC8=CC=CC=C8)NC(=O)[C@@H]9CCCN9C(=O)[C@H](CCCN=C(N)N)NC(=O)OCC1=CC=CC=C1

>  <InChI Std. ID>
InChI=1S/C92H118N20O18S/c1-54(2)45-71(81(117)105-70(89(125)126)39-44-131-3)106-82(118)73(47-58-50-100-64-29-14-11-26-61(58)64)108-84(120)74(48-59-51-101-65-30-15-12-27-62(59)65)109-83(119)72(46-57-49-99-63-28-13-10-25-60(57)63)107-80(116)66(35-37-77(93)113)102-79(115)67(36-38-78(94)114)103-85(121)75-33-19-42-111(75)87(123)68(31-16-17-40-98-91(127)129-52-55-21-6-4-7-22-55)104-86(122)76-34-20-43-112(76)88(124)69(32-18-41-97-90(95)96)110-92(128)130-53-56-23-8-5-9-24-56/h4-15,21-30,49-51,54,66-76,99-101H,16-20,31-48,52-53H2,1-3H3,(H2,93,113)(H2,94,114)(H,98,127)(H,102,115)(H,103,121)(H,104,122)(H,105,117)(H,106,118)(H,107,116)(H,108,120)(H,109,119)(H,110,128)(H,125,126)(H4,95,96,97)/t66-,67-,68-,69-,70+,71-,72+,73+,74-,75-,76-/m0/s1

>  <InChI Key>
FKDGEOSVURCORC-XAJDSATKSA-N

