
 CHEMBL3616879

249257  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3616879

>  <PubChem CID>
122189855

>  <Formula>
C85H121N23O18S2

>  <Molecular Weight>
1817.166000

>  <IUPAC Name>


>  <XlogP>
-2.8

>  <Hydrogen Bond Donors>
23

>  <Hydrogen Bond Acceptors>
24

>  <Canonical SMILES>
CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N2CCCC2C(=O)N3CC(CC3C(=O)NCC(=O)NC(CC4=CC=CS4)C(=O)NC(CO)C(=O)N5CC6=CC=CC=C6CC5C(=O)N7C8CCCCC8CC7C(=O)NC(CCCNC(=N)N)C(=O)O)O)NC(=O)C(CC9=CC=C(C=C9)O)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N3CC(CC3C(=O)NCC(=O)NC(CC4=CC=CS4)C(=O)N[C@@H](CO)C(=O)N5CC6=CC=CC=C6C[C@@H]5C(=O)N7C8CCCCC8CC7C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)O)NC(=O)[C@H](CC9=CC=C(C=C9)O)N

>  <InChI Std. ID>
InChI=1S/C85H121N23O18S2/c1-47(97-71(114)56(86)37-49-26-28-53(110)29-27-49)70(113)103-61(38-48-15-4-3-5-16-48)74(117)100-58(30-36-127-2)73(116)99-57(21-10-31-93-83(87)88)72(115)101-59(22-11-32-94-84(89)90)78(121)105-34-13-25-65(105)80(123)107-45-54(111)41-66(107)76(119)96-43-69(112)98-62(42-55-20-14-35-128-55)75(118)104-63(46-109)79(122)106-44-52-19-7-6-17-50(52)39-68(106)81(124)108-64-24-9-8-18-51(64)40-67(108)77(120)102-60(82(125)126)23-12-33-95-85(91)92/h3-7,14-17,19-20,26-29,35,47,51,54,56-68,109-111H,8-13,18,21-25,30-34,36-46,86H2,1-2H3,(H,96,119)(H,97,114)(H,98,112)(H,99,116)(H,100,117)(H,101,115)(H,102,120)(H,103,113)(H,104,118)(H,125,126)(H4,87,88,93)(H4,89,90,94)(H4,91,92,95)/t47-,51?,54?,56-,57+,58-,59-,60-,61-,62?,63-,64?,65-,66?,67?,68+/m0/s1

>  <InChI Key>
OMESVDBNRCNVHD-SWDQWLEJSA-N

