
 CHEMBL3616880

256266  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3616880

>  <PubChem CID>
122189856

>  <Formula>
C91H123N23O18S

>  <Molecular Weight>
1859.188000

>  <IUPAC Name>


>  <XlogP>
-1.5

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
23

>  <Canonical SMILES>
C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CO)NC(=O)C(CC5=CC=CS5)NC(=O)CNC(=O)C6CC(CN6C(=O)C7CCCN7C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC8=CC=CC=C8)NC(=O)C(CC9=CC=CC=C9)NC(=O)C1CCCN1C(=O)C(CC1=CC=C(C=C1)O)N)O)C(=O)NC(CCCNC(=N)N)C(=O)O

>  <Isomeric SMILES>
C1CCC2C(C1)CC(N2C(=O)[C@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)C(CC5=CC=CS5)NC(=O)CNC(=O)C6CC(CN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H](CC9=CC=CC=C9)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(C=C1)O)N)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C91H123N23O18S/c92-61(41-54-31-33-58(116)34-32-54)83(126)110-38-14-29-70(110)81(124)108-66(43-53-19-5-2-6-20-53)78(121)107-65(42-52-17-3-1-4-18-52)77(120)104-62(25-11-35-99-89(93)94)76(119)105-63(26-12-36-100-90(95)96)84(127)111-39-15-30-71(111)86(129)113-50-59(117)46-72(113)80(123)102-48-75(118)103-67(47-60-24-16-40-133-60)79(122)109-68(51-115)85(128)112-49-57-23-8-7-21-55(57)44-74(112)87(130)114-69-28-10-9-22-56(69)45-73(114)82(125)106-64(88(131)132)27-13-37-101-91(97)98/h1-8,16-21,23-24,31-34,40,56,59,61-74,115-117H,9-15,22,25-30,35-39,41-51,92H2,(H,102,123)(H,103,118)(H,104,120)(H,105,119)(H,106,125)(H,107,121)(H,108,124)(H,109,122)(H,131,132)(H4,93,94,99)(H4,95,96,100)(H4,97,98,101)/t56?,59?,61-,62+,63-,64-,65-,66-,67?,68-,69?,70-,71-,72?,73?,74+/m0/s1

>  <InChI Key>
NVXLMOYGLXOHMT-ZYXOGHOBSA-N

