
 CHEMBL437389

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

>  <Chemical Name>
CHEMBL437389

>  <PubChem CID>
24778079

>  <Formula>
C94H154F3N31O28S

>  <Molecular Weight>
2255.510000

>  <IUPAC Name>


>  <XlogP>
-12.8

>  <Hydrogen Bond Donors>
37

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

>  <InChI Std. ID>
InChI=1S/C94H154F3N31O28S/c1-47(2)72(126-70(137)42-110-77(141)64(40-68(103)135)123-80(144)59(24-17-36-109-93(106)107)119-85(149)62(121-76(140)54(101)44-129)39-52-25-27-53(28-26-52)94(95,96)97)88(152)111-43-71(138)127-73(49(4)132)89(153)112-41-69(136)114-61(31-37-157-6)83(147)116-56(21-11-14-33-99)79(143)117-57(22-12-15-34-100)84(148)128-74(50(5)133)90(154)124-65(45-130)87(151)122-63(38-51-18-8-7-9-19-51)86(150)120-60(29-30-67(102)134)82(146)118-58(23-16-35-108-92(104)105)78(142)113-48(3)75(139)115-55(20-10-13-32-98)81(145)125-66(46-131)91(155)156/h7-9,18-19,25-28,47-50,54-66,72-74,129-133H,10-17,20-24,29-46,98-101H2,1-6H3,(H2,102,134)(H2,103,135)(H,110,141)(H,111,152)(H,112,153)(H,113,142)(H,114,136)(H,115,139)(H,116,147)(H,117,143)(H,118,146)(H,119,149)(H,120,150)(H,121,140)(H,122,151)(H,123,144)(H,124,154)(H,125,145)(H,126,137)(H,127,138)(H,128,148)(H,155,156)(H4,104,105,108)(H4,106,107,109)/t48-,49+,50+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1

>  <InChI Key>
QEKZYLQXLCKCGX-XNAUDWGHSA-N

