
 CHEMBL437201

311312  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL437201

>  <PubChem CID>
24778207

>  <Formula>
C94H157N31O28S

>  <Molecular Weight>
2201.539000

>  <IUPAC Name>


>  <XlogP>
-13.3

>  <Hydrogen Bond Donors>
37

>  <Hydrogen Bond Acceptors>
35

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

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

>  <InChI Std. ID>
InChI=1S/C94H157N31O28S/c1-48(2)73(123-71(134)43-107-78(138)65(41-69(100)132)120-81(141)60(25-18-37-106-94(103)104)116-86(146)63(118-77(137)55(98)45-126)40-54-28-26-49(3)27-29-54)89(149)108-44-72(135)124-74(51(5)129)90(150)109-42-70(133)111-62(32-38-154-7)84(144)113-57(22-12-15-34-96)80(140)114-58(23-13-16-35-97)85(145)125-75(52(6)130)91(151)121-66(46-127)88(148)119-64(39-53-19-9-8-10-20-53)87(147)117-61(30-31-68(99)131)83(143)115-59(24-17-36-105-93(101)102)79(139)110-50(4)76(136)112-56(21-11-14-33-95)82(142)122-67(47-128)92(152)153/h8-10,19-20,26-29,48,50-52,55-67,73-75,126-130H,11-18,21-25,30-47,95-98H2,1-7H3,(H2,99,131)(H2,100,132)(H,107,138)(H,108,149)(H,109,150)(H,110,139)(H,111,133)(H,112,136)(H,113,144)(H,114,140)(H,115,143)(H,116,146)(H,117,147)(H,118,137)(H,119,148)(H,120,141)(H,121,151)(H,122,142)(H,123,134)(H,124,135)(H,125,145)(H,152,153)(H4,101,102,105)(H4,103,104,106)/t50-,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-/m0/s1

>  <InChI Key>
OQQLDODLYXSLBA-AMESULNGSA-N

