
 CHEMBL229994

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

>  <Chemical Name>
CHEMBL229994

>  <PubChem CID>
44427692

>  <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)NCC(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)O)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(C)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)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](C)N)O

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

>  <InChI Key>
MSXGPNPZSOMICT-DJUZNYNKSA-N

