
 CHEMBL429164

232239  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL429164

>  <PubChem CID>
44388133

>  <Formula>
C84H111N17O18S2

>  <Molecular Weight>
1711.033000

>  <IUPAC Name>


>  <XlogP>
0.0

>  <Hydrogen Bond Donors>
21

>  <Hydrogen Bond Acceptors>
23

>  <Canonical SMILES>
CC(C)NCC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC3CCCNC(=O)CCCNC(=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=CC=C(C=C6)O)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]2CCCNC(=O)CCCNC(=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=CC=C(C=C6)O)N)CCCCN)CC7=CC=CC=C7)CC8=CC=CC=C8)O

>  <InChI Std. ID>
InChI=1S/C84H111N17O18S2/c1-48(2)89-43-54-27-25-53(26-28-54)41-65-80(114)101-72(49(3)103)83(117)97-64(40-51-18-8-5-9-19-51)78(112)91-61-23-14-36-87-70(105)24-15-37-88-71(106)34-33-62(76(110)96-66(79(113)95-65)42-55-44-90-59-21-11-10-20-57(55)59)93-77(111)63(39-50-16-6-4-7-17-50)94-74(108)60(22-12-13-35-85)92-82(116)68(99-73(107)58(86)38-52-29-31-56(104)32-30-52)46-120-121-47-69(84(118)119)100-81(115)67(45-102)98-75(61)109/h4-11,16-21,25-32,44,48-49,58,60-69,72,89-90,102-104H,12-15,22-24,33-43,45-47,85-86H2,1-3H3,(H,87,105)(H,88,106)(H,91,112)(H,92,116)(H,93,111)(H,94,108)(H,95,113)(H,96,110)(H,97,117)(H,98,109)(H,99,107)(H,100,115)(H,101,114)(H,118,119)/t49-,58+,60-,61-,62-,63-,64+,65+,66+,67+,68-,69+,72-/m1/s1

>  <InChI Key>
AVDUOJCECDGHAO-LMPAMSSKSA-N

