
 CHEMBL252537

309310  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL252537

>  <PubChem CID>
24778208

>  <Formula>
C94H154N32O28S

>  <Molecular Weight>
2212.522000

>  <IUPAC Name>


>  <XlogP>
-13.9

>  <Hydrogen Bond Donors>
37

>  <Hydrogen Bond Acceptors>
36

>  <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)NC(CO)C(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC2=CC=C(C=C2)C#N)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)N[C@@H](CO)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=C(C=C2)C#N)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C94H154N32O28S/c1-48(2)73(124-71(135)43-108-78(139)65(40-69(101)133)121-81(142)60(24-17-36-107-94(104)105)117-86(147)63(119-77(138)55(99)45-127)39-53-25-27-54(41-98)28-26-53)89(150)109-44-72(136)125-74(50(4)130)90(151)110-42-70(134)112-62(31-37-155-6)84(145)114-57(21-11-14-33-96)80(141)115-58(22-12-15-34-97)85(146)126-75(51(5)131)91(152)122-66(46-128)88(149)120-64(38-52-18-8-7-9-19-52)87(148)118-61(29-30-68(100)132)83(144)116-59(23-16-35-106-93(102)103)79(140)111-49(3)76(137)113-56(20-10-13-32-95)82(143)123-67(47-129)92(153)154/h7-9,18-19,25-28,48-51,55-67,73-75,127-131H,10-17,20-24,29-40,42-47,95-97,99H2,1-6H3,(H2,100,132)(H2,101,133)(H,108,139)(H,109,150)(H,110,151)(H,111,140)(H,112,134)(H,113,137)(H,114,145)(H,115,141)(H,116,144)(H,117,147)(H,118,148)(H,119,138)(H,120,149)(H,121,142)(H,122,152)(H,123,143)(H,124,135)(H,125,136)(H,126,146)(H,153,154)(H4,102,103,106)(H4,104,105,107)/t49-,50+,51+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-/m0/s1

>  <InChI Key>
USFJJTRHYOWOFE-VOFJOIQMSA-N

