
 CHEMBL438162

308309  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL438162

>  <PubChem CID>
24778078

>  <Formula>
C93H154BrN31O28S

>  <Molecular Weight>
2266.408000

>  <IUPAC Name>


>  <XlogP>
-13.000

>  <Hydrogen Bond Donors>
37

>  <Hydrogen Bond Acceptors>
35

>  <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)Br)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)Br)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C93H154BrN31O28S/c1-47(2)72(123-70(134)42-107-77(138)64(40-68(100)132)120-80(141)59(24-17-36-106-93(103)104)116-85(146)62(118-76(137)54(98)44-126)39-52-25-27-53(94)28-26-52)88(149)108-43-71(135)124-73(49(4)129)89(150)109-41-69(133)111-61(31-37-154-6)83(144)113-56(21-11-14-33-96)79(140)114-57(22-12-15-34-97)84(145)125-74(50(5)130)90(151)121-65(45-127)87(148)119-63(38-51-18-8-7-9-19-51)86(147)117-60(29-30-67(99)131)82(143)115-58(23-16-35-105-92(101)102)78(139)110-48(3)75(136)112-55(20-10-13-32-95)81(142)122-66(46-128)91(152)153/h7-9,18-19,25-28,47-50,54-66,72-74,126-130H,10-17,20-24,29-46,95-98H2,1-6H3,(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)/t48-,49+,50+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1

>  <InChI Key>
KIBIINNEICQCCU-XNAUDWGHSA-N

