
 CHEMBL2372037

307309  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2372037

>  <PubChem CID>
73354715

>  <Formula>
C94H154N32O26S

>  <Molecular Weight>
2180.524000

>  <IUPAC Name>


>  <XlogP>
-11.7

>  <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)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(CC2=CNC=N2)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)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)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](CC2=CNC=N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C94H154N32O26S/c1-50(2)74(125-72(133)44-107-79(138)67(41-56-42-104-49-110-56)122-83(142)62(29-20-37-106-94(102)103)118-87(146)65(120-78(137)57(98)46-127)39-54-21-9-7-10-22-54)90(149)108-45-73(134)126-75(53(5)130)91(150)109-43-71(132)113-64(32-38-153-6)86(145)116-60(27-15-18-35-97)82(141)115-58(25-13-16-33-95)80(139)112-52(4)77(136)123-68(47-128)89(148)121-66(40-55-23-11-8-12-24-55)88(147)119-63(30-31-70(99)131)85(144)117-61(28-19-36-105-93(100)101)81(140)111-51(3)76(135)114-59(26-14-17-34-96)84(143)124-69(48-129)92(151)152/h7-12,21-24,42,49-53,57-69,74-75,127-130H,13-20,25-41,43-48,95-98H2,1-6H3,(H2,99,131)(H,104,110)(H,107,138)(H,108,149)(H,109,150)(H,111,140)(H,112,139)(H,113,132)(H,114,135)(H,115,141)(H,116,145)(H,117,144)(H,118,146)(H,119,147)(H,120,137)(H,121,148)(H,122,142)(H,123,136)(H,124,143)(H,125,133)(H,126,134)(H,151,152)(H4,100,101,105)(H4,102,103,106)/t51-,52-,53+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,74-,75-/m0/s1

>  <InChI Key>
PSEHBXHQOXPLHN-BOQVASPJSA-N

