
 CHEMBL264846

258259  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL264846

>  <PubChem CID>
44388460

>  <Formula>
C79H129FN28O21

>  <Molecular Weight>
1826.074000

>  <IUPAC Name>


>  <XlogP>
-9.2

>  <Hydrogen Bond Donors>
28

>  <Hydrogen Bond Acceptors>
27

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC1=CC=C(C=C1)F)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)F)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C79H129FN28O21/c1-40(2)32-54(73(125)97-43(5)67(119)105-56(35-59(85)112)74(126)100-49(64(86)116)26-27-58(84)111)106-71(123)50(18-10-12-28-81)103-70(122)53(21-15-31-92-79(89)90)102-66(118)42(4)98-76(128)57(39-109)107-72(124)51(19-11-13-29-82)104-69(121)52(20-14-30-91-78(87)88)101-65(117)41(3)96-61(114)38-95-77(129)63(44(6)110)108-75(127)55(34-46-22-24-47(80)25-23-46)99-62(115)37-93-60(113)36-94-68(120)48(83)33-45-16-8-7-9-17-45/h7-9,16-17,22-25,40-44,48-57,63,109-110H,10-15,18-21,26-39,81-83H2,1-6H3,(H2,84,111)(H2,85,112)(H2,86,116)(H,93,113)(H,94,120)(H,95,129)(H,96,114)(H,97,125)(H,98,128)(H,99,115)(H,100,126)(H,101,117)(H,102,118)(H,103,122)(H,104,121)(H,105,119)(H,106,123)(H,107,124)(H,108,127)(H4,87,88,91)(H4,89,90,92)/t41-,42-,43-,44+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1

>  <InChI Key>
LBHPHSQWJHMNGV-QMLOSLAFSA-N

