
 CHEMBL440074

222229  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL440074

>  <PubChem CID>
44388135

>  <Formula>
C81H105IN16O17S2

>  <Molecular Weight>
1765.850000

>  <IUPAC Name>


>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
CC(C)NCC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC3CCCCNC(=O)CCC(C(=O)NC(C(=O)N2)CC4=CNC5=CC=CC=C54)NC(=O)C(NC(=O)C(NC(=O)C(CSSCC(NC(=O)C(NC3=O)CO)C(=O)O)NC(=O)C(CC6=C(C=C(C=C6)O)I)N)CCCCN)CC7=CC=CC=C7)CC8=CC=CC=C8)C(C)O

>  <Isomeric SMILES>
C[C@H]([C@@H]1C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)CC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CC=C(C=C3)CNC(C)C)CC4=CNC5=CC=CC=C54)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H](NC2=O)CO)C(=O)O)NC(=O)[C@H](CC6=C(C=C(C=C6)O)I)N)CCCCN)CC7=CC=CC=C7)CC8=CC=CC=C8)O

>  <InChI Std. ID>
InChI=1S/C81H105IN16O17S2/c1-45(2)86-40-50-26-24-49(25-27-50)36-63-77(110)98-69(46(3)100)80(113)94-62(35-48-18-8-5-9-19-48)75(108)88-59-23-13-15-33-85-68(102)31-30-60(73(106)93-64(76(109)92-63)38-52-41-87-57-21-11-10-20-54(52)57)90-74(107)61(34-47-16-6-4-7-17-47)91-71(104)58(22-12-14-32-83)89-79(112)66(96-70(103)56(84)37-51-28-29-53(101)39-55(51)82)43-116-117-44-67(81(114)115)97-78(111)65(42-99)95-72(59)105/h4-11,16-21,24-29,39,41,45-46,56,58-67,69,86-87,99-101H,12-15,22-23,30-38,40,42-44,83-84H2,1-3H3,(H,85,102)(H,88,108)(H,89,112)(H,90,107)(H,91,104)(H,92,109)(H,93,106)(H,94,113)(H,95,105)(H,96,103)(H,97,111)(H,98,110)(H,114,115)/t46-,56+,58-,59+,60-,61-,62+,63+,64+,65+,66-,67+,69-/m1/s1

>  <InChI Key>
BJZQILMOQDPOKF-DRYBDKRHSA-N

