
 CHEMBL262544

280281  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL262544

>  <PubChem CID>
44388466

>  <Formula>
C82H143N35O20

>  <Molecular Weight>
1939.271000

>  <IUPAC Name>


>  <XlogP>
-13.1

>  <Hydrogen Bond Donors>
33

>  <Hydrogen Bond Acceptors>
31

>  <Canonical SMILES>
CC(C(C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N(N)N)C(=O)NN)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNCC(CC2=CC=CC=C2)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N(N)N)C(=O)NN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C82H143N35O20/c1-45(103-63(122)43-102-79(137)66(47(3)119)115-76(134)58(38-49-21-8-5-9-22-49)105-64(123)42-101-62(121)41-97-40-50(86)37-48-19-6-4-7-20-48)67(125)106-54(26-16-34-98-80(88)89)70(128)110-53(25-12-15-33-85)74(132)114-60(44-118)77(135)104-46(2)68(126)107-55(27-17-35-99-81(90)91)71(129)108-51(23-10-13-31-83)69(127)111-56(28-18-36-100-82(92)93)72(130)109-52(24-11-14-32-84)73(131)113-59(39-61(87)120)75(133)112-57(78(136)116-94)29-30-65(124)117(95)96/h4-9,19-22,45-47,50-60,66,97,118-119H,10-18,23-44,83-86,94-96H2,1-3H3,(H2,87,120)(H,101,121)(H,102,137)(H,103,122)(H,104,135)(H,105,123)(H,106,125)(H,107,126)(H,108,129)(H,109,130)(H,110,128)(H,111,127)(H,112,133)(H,113,131)(H,114,132)(H,115,134)(H,116,136)(H4,88,89,98)(H4,90,91,99)(H4,92,93,100)/t45-,46-,47+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,66-/m0/s1

>  <InChI Key>
SULXKHKRQBXLOJ-WBMOPDPASA-N

