
 CHEMBL437838

307308  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL437838

>  <PubChem CID>
44427697

>  <Formula>
C93H155N31O27S

>  <Molecular Weight>
2171.513000

>  <IUPAC Name>


>  <XlogP>
-12.6

>  <Hydrogen Bond Donors>
36

>  <Hydrogen Bond Acceptors>
34

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

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

>  <InChI Std. ID>
InChI=1S/C93H155N31O27S/c1-48(2)72(123-70(131)43-106-78(137)65(42-69(99)130)120-82(141)60(30-21-38-105-93(102)103)116-86(145)63(118-77(136)55(97)45-125)40-53-22-10-8-11-23-53)89(148)107-44-71(132)124-73(52(6)128)90(149)110-51(5)75(134)112-62(33-39-152-7)85(144)114-58(28-16-19-36-96)81(140)113-56(26-14-17-34-94)79(138)109-50(4)76(135)121-66(46-126)88(147)119-64(41-54-24-12-9-13-25-54)87(146)117-61(31-32-68(98)129)84(143)115-59(29-20-37-104-92(100)101)80(139)108-49(3)74(133)111-57(27-15-18-35-95)83(142)122-67(47-127)91(150)151/h8-13,22-25,48-52,55-67,72-73,125-128H,14-21,26-47,94-97H2,1-7H3,(H2,98,129)(H2,99,130)(H,106,137)(H,107,148)(H,108,139)(H,109,138)(H,110,149)(H,111,133)(H,112,134)(H,113,140)(H,114,144)(H,115,143)(H,116,145)(H,117,146)(H,118,136)(H,119,147)(H,120,141)(H,121,135)(H,122,142)(H,123,131)(H,124,132)(H,150,151)(H4,100,101,104)(H4,102,103,105)/t49-,50-,51-,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-/m0/s1

>  <InChI Key>
PJGJGTXURNBPOD-APMADJRRSA-N

