
 CHEMBL2372838

229234  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2372838

>  <PubChem CID>
73351818

>  <Formula>
C78H111N21O19

>  <Molecular Weight>
1646.874000

>  <IUPAC Name>


>  <XlogP>
-3.9

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
CCCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCCCN)C(=O)NCC(=O)N5CCCC5C(=O)NC(C(C)C)C(=O)N)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CO)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N5CCC[C@H]5C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CO)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C78H111N21O19/c1-5-6-19-53(91-76(117)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-75(116)60(40-100)88-44(4)102)68(109)92-55(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)74(115)93-56(33-45-16-8-7-9-17-45)71(112)90-54(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)73(114)89-52(21-12-13-30-79)67(108)86-39-63(104)99-32-15-23-62(99)77(118)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,114)(H,90,112)(H,91,117)(H,92,109)(H,93,115)(H,94,116)(H,95,110)(H,96,111)(H,97,113)(H,98,118)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/m0/s1

>  <InChI Key>
AAGWHVQILVXNFH-LEBBXHLNSA-N

