
 CHEMBL2370126

268271  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370126

>  <PubChem CID>
73350053

>  <Formula>
C80H135N33O18S2

>  <Molecular Weight>
1911.293000

>  <IUPAC Name>


>  <XlogP>
-11.2

>  <Hydrogen Bond Donors>
30

>  <Hydrogen Bond Acceptors>
28

>  <Canonical SMILES>
CC(C(=O)NC1CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC3=CC=C(C=C3)O)CCCN=C(N)N)CCCCN)CCCCN)CC4=CC=C(C=C4)O)CCCN=C(N)N)CCCNC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC3=CC=C(C=C3)O)CCCN=C(N)N)CCCCN)CCCCN)CC4=CC=C(C=C4)O)CCCN=C(N)N)CCCNC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C80H135N33O18S2/c1-43(101-63(118)50(16-7-33-96-76(86)87)102-62(117)48(83)13-6-32-95-75(84)85)61(116)111-58-41-132-133-42-59(70(125)108-55(74(129)130)20-11-36-99-79(92)93)112-67(122)53(19-10-37-100-80(94)131)104-65(120)52(18-9-35-98-78(90)91)106-69(124)57(40-45-24-28-47(115)29-25-45)110-72(127)60-21-12-38-113(60)73(128)54(15-3-5-31-82)107-66(121)49(14-2-4-30-81)103-64(119)51(17-8-34-97-77(88)89)105-68(123)56(109-71(58)126)39-44-22-26-46(114)27-23-44/h22-29,43,48-60,114-115H,2-21,30-42,81-83H2,1H3,(H,101,118)(H,102,117)(H,103,119)(H,104,120)(H,105,123)(H,106,124)(H,107,121)(H,108,125)(H,109,126)(H,110,127)(H,111,116)(H,112,122)(H,129,130)(H4,84,85,95)(H4,86,87,96)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)(H3,94,100,131)/t43-,48-,49-,50-,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-/m0/s1

>  <InChI Key>
BPYCOUYFMFKDKZ-NOYMPMMPSA-N

