
 CHEMBL525031

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

>  <Chemical Name>
CHEMBL525031

>  <PubChem CID>
44580138

>  <Formula>
C95H154F3N29O29S

>  <Molecular Weight>
2255.506000

>  <IUPAC Name>


>  <XlogP>
-11.7

>  <Hydrogen Bond Donors>
35

>  <Hydrogen Bond Acceptors>
38

>  <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(CCCCNC(=O)C(F)(F)F)NC(=O)C(CC2=CC=CC=C2)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](CCCCNC(=O)C(F)(F)F)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C95H154F3N29O29S/c1-49(2)73(125-71(136)44-109-78(140)65(42-69(104)134)122-81(143)58(29-16-20-37-107-93(156)95(96,97)98)118-86(148)63(120-77(139)55(102)46-128)40-53-22-9-7-10-23-53)89(151)110-45-72(137)126-74(51(4)131)90(152)111-43-70(135)113-62(33-39-157-6)84(146)115-57(27-14-18-35-100)80(142)116-59(28-15-19-36-101)85(147)127-75(52(5)132)91(153)123-66(47-129)88(150)121-64(41-54-24-11-8-12-25-54)87(149)119-61(31-32-68(103)133)83(145)117-60(30-21-38-108-94(105)106)79(141)112-50(3)76(138)114-56(26-13-17-34-99)82(144)124-67(48-130)92(154)155/h7-12,22-25,49-52,55-67,73-75,128-132H,13-21,26-48,99-102H2,1-6H3,(H2,103,133)(H2,104,134)(H,107,156)(H,109,140)(H,110,151)(H,111,152)(H,112,141)(H,113,135)(H,114,138)(H,115,146)(H,116,142)(H,117,145)(H,118,148)(H,119,149)(H,120,139)(H,121,150)(H,122,143)(H,123,153)(H,124,144)(H,125,136)(H,126,137)(H,127,147)(H,154,155)(H4,105,106,108)/t50-,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-/m0/s1

>  <InChI Key>
HFVMZWBURLFTEJ-AMESULNGSA-N

