
 [125I]GW1229

338344  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
[125I]GW1229

>  <PubChem CID>
56947140

>  <Formula>
C110H170N34O24

>  <Molecular Weight>
2352.784000

>  <IUPAC Name>


>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
38

>  <Hydrogen Bond Acceptors>
48

>  <Canonical SMILES>
CCC(C)C(C(=NC1CCC(=NCC(N=C(C2CCCN2C(=O)C(CCC(=NCC(N=C(C3CCCN3C1=O)O)C(=NC(CC4=CC=C(C=C4)O)C(=NC(CCCNC(=N)N)C(=NC(CC(C)C)C(=NC(CCCNC(=N)N)C(=NC(CC5=CC=C(C=C5)O)C(=N)O)O)O)O)O)O)O)N=C(C(C(C)CC)N)O)O)C(=NC(CC6=CC=C(C=C6)O)C(=NC(CCCNC(=N)N)C(=NC(CC(C)C)C(=NC(CCCNC(=N)N)C(=NC(CC7=CC=C(C=C7)O)C(=N)O)O)O)O)O)O)O)O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=N[C@@H]1CCC(=NC[C@@H](N=C([C@@H]2CCCN2C(=O)[C@H](CCC(=NC[C@H](N=C([C@@H]3CCCN3C1=O)O)C(=N[C@@H](CC4=CC=C(C=C4)O)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CC(C)C)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CC5=CC=C(C=C5)O)C(=N)O)O)O)O)O)O)O)N=C([C@H]([C@@H](C)CC)N)O)O)C(=N[C@@H](CC6=CC=C(C=C6)O)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CC(C)C)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CC7=CC=C(C=C7)O)C(=N)O)O)O)O)O)O)O)O)N

>  <InChI Std. ID>
InChI=1S/C110H170N34O24/c1-9-59(7)87(111)103(165)133-73-39-41-85(149)127-55-81(99(161)139-79(53-63-27-35-67(147)36-28-63)97(159)131-71(19-13-45-125-109(119)120)93(155)137-77(49-57(3)4)95(157)129-69(17-11-43-123-107(115)116)91(153)135-75(89(113)151)51-61-23-31-65(145)32-24-61)142-102(164)84-22-16-48-144(84)106(168)74(134-104(166)88(112)60(8)10-2)40-42-86(150)128-56-82(141-101(163)83-21-15-47-143(83)105(73)167)100(162)140-80(54-64-29-37-68(148)38-30-64)98(160)132-72(20-14-46-126-110(121)122)94(156)138-78(50-58(5)6)96(158)130-70(18-12-44-124-108(117)118)92(154)136-76(90(114)152)52-62-25-33-66(146)34-26-62/h23-38,57-60,69-84,87-88,145-148H,9-22,39-56,111-112H2,1-8H3,(H2,113,151)(H2,114,152)(H,127,149)(H,128,150)(H,129,157)(H,130,158)(H,131,159)(H,132,160)(H,133,165)(H,134,166)(H,135,153)(H,136,154)(H,137,155)(H,138,156)(H,139,161)(H,140,162)(H,141,163)(H,142,164)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)(H4,121,122,126)/t59-,60-,69-,70-,71-,72-,73-,74+,75-,76-,77-,78-,79-,80-,81-,82+,83-,84-,87-,88-/m0/s1

>  <InChI Key>
RJRBRCCJETZJLT-VHUVHYDGSA-N

